1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]-5-methylpyrazole-4-carboxamide;methyl 2-[(14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-12-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate

C118H117Cl4F4N27O16 — CID 158582188

IUPAC1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]-5-methylpyrazole-4-carboxamide;methyl 2-[(14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-12-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate
SMILESC=C(Nc1ccc2c(c1)NC(=O)C[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1ncc-2[nH]1)OC.COC(=O)Cc1ccc2c(c1)NC(=O)CCOC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1ncc-2[nH]1.COC(=O)Cc1ccc2c(c1)NC(=O)[C@@H](C)CCC[C@H](NC(=O)c1nnn(-c3cccc(Cl)c3F)c1C)c1cnnc-2c1.COC(=O)Cc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1nnn(-c3cccc(Cl)c3F)c1C)c1cnc-2[nH]1
InChIInChI=1S/C31H33ClFN7O3.C30H29ClFN7O4.C29H29ClFN7O4.C28H26ClFN6O5/c1-17-7-5-9-24(39-31(42)22-15-35-40(18(22)2)27-10-6-8-23(32)29(27)33)30-34-16-26(38-30)21-12-11-20(36-19(3)43-4)14-25(21)37-28(41)13-17;1-16-6-4-8-22(34-30(42)28-17(2)39(38-37-28)25-9-5-7-21(31)27(25)32)19-14-24(36-33-15-19)20-11-10-18(13-26(40)43-3)12-23(20)35-29(16)41;1-15-6-4-8-20(34-29(41)26-16(2)38(37-36-26)23-9-5-7-19(30)25(23)31)22-14-32-27(33-22)18-11-10-17(13-24(39)42-3)12-21(18)35-28(15)40;1-15-18(12-32-36(15)23-5-3-4-19(29)26(23)30)28(39)35-22-14-41-9-8-24(37)33-20-10-16(11-25(38)40-2)6-7-17(20)21-13-31-27(22)34-21/h6,8,10-12,14-17,24,36H,3,5,7,9,13H2,1-2,4H3,(H,34,38)(H,37,41)(H,39,42);5,7,9-12,14-16,22H,4,6,8,13H2,1-3H3,(H,34,42)(H,35,41);5,7,9-12,14-15,20H,4,6,8,13H2,1-3H3,(H,32,33)(H,34,41)(H,35,40);3-7,10,12-13,22H,8-9,11,14H2,1-2H3,(H,31,34)(H,33,37)(H,35,39)/t17-,24+;16-,22-;15-,20+;22-/m1010/s1
InChIKeyHTJSGCPHPAWVQG-ATVCXUDSSA-N
MW2387.21 g/mol
LogP19.89
Rot. Bonds21

About 1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]-5-methylpyrazole-4-carboxamide;methyl 2-[(14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-12-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate

1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]-5-methylpyrazole-4-carboxamide;methyl 2-[(14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-12-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate (PubChem CID 158582188) has the molecular formula C118H117Cl4F4N27O16 and a molecular weight of 2387.21 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]-5-methylpyrazole-4-carboxamide;methyl 2-[(14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-12-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]-5-methylpyrazole-4-carboxamide;methyl 2-[(14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-12-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate
PubChem CID158582188
Molecular FormulaC118H117Cl4F4N27O16
Molecular Weight2387.21 g/mol
Exact Mass2383.79
IUPAC Name1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]-5-methylpyrazole-4-carboxamide;methyl 2-[(14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-12-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate
SMILESC=C(Nc1ccc2c(c1)NC(=O)C[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1ncc-2[nH]1)OC.COC(=O)Cc1ccc2c(c1)NC(=O)CCOC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1ncc-2[nH]1.COC(=O)Cc1ccc2c(c1)NC(=O)[C@@H](C)CCC[C@H](NC(=O)c1nnn(-c3cccc(Cl)c3F)c1C)c1cnnc-2c1.COC(=O)Cc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1nnn(-c3cccc(Cl)c3F)c1C)c1cnc-2[nH]1
InChIInChI=1S/C31H33ClFN7O3.C30H29ClFN7O4.C29H29ClFN7O4.C28H26ClFN6O5/c1-17-7-5-9-24(39-31(42)22-15-35-40(18(22)2)27-10-6-8-23(32)29(27)33)30-34-16-26(38-30)21-12-11-20(36-19(3)43-4)14-25(21)37-28(41)13-17;1-16-6-4-8-22(34-30(42)28-17(2)39(38-37-28)25-9-5-7-21(31)27(25)32)19-14-24(36-33-15-19)20-11-10-18(13-26(40)43-3)12-23(20)35-29(16)41;1-15-6-4-8-20(34-29(41)26-16(2)38(37-36-26)23-9-5-7-19(30)25(23)31)22-14-32-27(33-22)18-11-10-17(13-24(39)42-3)12-21(18)35-28(15)40;1-15-18(12-32-36(15)23-5-3-4-19(29)26(23)30)28(39)35-22-14-41-9-8-24(37)33-20-10-16(11-25(38)40-2)6-7-17(20)21-13-31-27(22)34-21/h6,8,10-12,14-17,24,36H,3,5,7,9,13H2,1-2,4H3,(H,34,38)(H,37,41)(H,39,42);5,7,9-12,14-16,22H,4,6,8,13H2,1-3H3,(H,34,42)(H,35,41);5,7,9-12,14-15,20H,4,6,8,13H2,1-3H3,(H,32,33)(H,34,41)(H,35,40);3-7,10,12-13,22H,8-9,11,14H2,1-2H3,(H,31,34)(H,33,37)(H,35,39)/t17-,24+;16-,22-;15-,20+;22-/m1010/s1
InChIKeyHTJSGCPHPAWVQG-ATVCXUDSSA-N
XLogP19.89
TPSA551.07 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds21
Heavy Atoms169
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002387.21
LogP ≤ 519.89
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]-5-methylpyrazole-4-carboxamide;methyl 2-[(14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-12-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]-5-methylpyrazole-4-carboxamide;methyl 2-[(14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-12-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]-5-methylpyrazole-4-carboxamide;methyl 2-[(14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-12-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate (CID 158582188) is 1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]-5-methylpyrazole-4-carboxamide;methyl 2-[(14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-12-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]-5-methylpyrazole-4-carboxamide;methyl 2-[(14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-12-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]-5-methylpyrazole-4-carboxamide;methyl 2-[(14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-12-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate is C=C(Nc1ccc2c(c1)NC(=O)C[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1ncc-2[nH]1)OC.COC(=O)Cc1ccc2c(c1)NC(=O)CCOC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1ncc-2[nH]1.COC(=O)Cc1ccc2c(c1)NC(=O)[C@@H](C)CCC[C@H](NC(=O)c1nnn(-c3cccc(Cl)c3F)c1C)c1cnnc-2c1.COC(=O)Cc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1nnn(-c3cccc(Cl)c3F)c1C)c1cnc-2[nH]1.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]-5-methylpyrazole-4-carboxamide;methyl 2-[(14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-12-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate?
The InChIKey is HTJSGCPHPAWVQG-ATVCXUDSSA-N. The full InChI is InChI=1S/C31H33ClFN7O3.C30H29ClFN7O4.C29H29ClFN7O4.C28H26ClFN6O5/c1-17-7-5-9-24(39-31(42)22-15-35-40(18(22)2)27-10-6-8-23(32)29(27)33)30-34-16-26(38-30)21-12-11-20(36-19(3)43-4)14-25(21)37-28(41)13-17;1-16-6-4-8-22(34-30(42)28-17(2)39(38-37-28)25-9-5-7-21(31)27(25)32)19-14-24(36-33-15-19)20-11-10-18(13-26(40)43-3)12-23(20)35-29(16)41;1-15-6-4-8-20(34-29(41)26-16(2)38(37-36-26)23-9-5-7-19(30)25(23)31)22-14-32-27(33-22)18-11-10-17(13-24(39)42-3)12-21(18)35-28(15)40;1-15-18(12-32-36(15)23-5-3-4-19(29)26(23)30)28(39)35-22-14-41-9-8-24(37)33-20-10-16(11-25(38)40-2)6-7-17(20)21-13-31-27(22)34-21/h6,8,10-12,14-17,24,36H,3,5,7,9,13H2,1-2,4H3,(H,34,38)(H,37,41)(H,39,42);5,7,9-12,14-16,22H,4,6,8,13H2,1-3H3,(H,34,42)(H,35,41);5,7,9-12,14-15,20H,4,6,8,13H2,1-3H3,(H,32,33)(H,34,41)(H,35,40);3-7,10,12-13,22H,8-9,11,14H2,1-2H3,(H,31,34)(H,33,37)(H,35,39)/t17-,24+;16-,22-;15-,20+;22-/m1010/s1.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]-5-methylpyrazole-4-carboxamide;methyl 2-[(14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-12-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate?
1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]-5-methylpyrazole-4-carboxamide;methyl 2-[(14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-12-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate has a molecular weight of 2387.21 g/mol, XLogP of 19.89, 21 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]-5-methylpyrazole-4-carboxamide;methyl 2-[(14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-12-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]acetate;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate is sourced from PubChem (CID 158582188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).