methyl 2-[(10R,14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-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

C30H30ClFN6O4 — CID 158526338

IUPACmethyl 2-[(10R,14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-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
SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1cnc-2[nH]1
InChIInChI=1S/C30H30ClFN6O4/c1-16-6-4-8-22(36-30(41)20-14-34-38(17(20)2)25-9-5-7-21(31)27(25)32)24-15-33-28(35-24)19-11-10-18(13-26(39)42-3)12-23(19)37-29(16)40/h5,7,9-12,14-16,22H,4,6,8,13H2,1-3H3,(H,33,35)(H,36,41)(H,37,40)/t16-,22-/m1/s1
InChIKeyHMVFFXQSBYQJDP-OPAMFIHVSA-N
MW593.06 g/mol
LogP5.31
Rot. Bonds5

About methyl 2-[(10R,14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-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

methyl 2-[(10R,14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-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 158526338) has the molecular formula C30H30ClFN6O4 and a molecular weight of 593.06 g/mol. Its IUPAC name is methyl 2-[(10R,14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-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 Namemethyl 2-[(10R,14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-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 CID158526338
Molecular FormulaC30H30ClFN6O4
Molecular Weight593.06 g/mol
Exact Mass592.20
IUPAC Namemethyl 2-[(10R,14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-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
SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1cnc-2[nH]1
InChIInChI=1S/C30H30ClFN6O4/c1-16-6-4-8-22(36-30(41)20-14-34-38(17(20)2)25-9-5-7-21(31)27(25)32)24-15-33-28(35-24)19-11-10-18(13-26(39)42-3)12-23(19)37-29(16)40/h5,7,9-12,14-16,22H,4,6,8,13H2,1-3H3,(H,33,35)(H,36,41)(H,37,40)/t16-,22-/m1/s1
InChIKeyHMVFFXQSBYQJDP-OPAMFIHVSA-N
XLogP5.31
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.06
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(10R,14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-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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Related Compounds

methyl (12E,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaene-4-carboxylate
CID 68079786
US10208068, Example 40
CID 139208763
US10208068, Example 262
CID 90324486
US10208068, Example 39
CID 139208762
US10208068, Example 41
CID 139208764
2-methoxyethyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 71262947
methyl N-[(15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatetracyclo[14.2.1.02,7.011,13]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate
CID 71262948
methyl N-[(12E,15S)-15-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
CID 71262966
methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluoro-6-methylphenyl)-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]carbamate
CID 71262968
methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-10-propan-2-yl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 71262983
methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 71262984
methyl N-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10,10-difluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 71263007

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(10R,14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-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 methyl 2-[(10R,14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-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 158526338) is methyl 2-[(10R,14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-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 methyl 2-[(10R,14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-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 methyl 2-[(10R,14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-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 COC(=O)Cc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1cnc-2[nH]1.
What is the InChIKey of methyl 2-[(10R,14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-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 HMVFFXQSBYQJDP-OPAMFIHVSA-N. The full InChI is InChI=1S/C30H30ClFN6O4/c1-16-6-4-8-22(36-30(41)20-14-34-38(17(20)2)25-9-5-7-21(31)27(25)32)24-15-33-28(35-24)19-11-10-18(13-26(39)42-3)12-23(19)37-29(16)40/h5,7,9-12,14-16,22H,4,6,8,13H2,1-3H3,(H,33,35)(H,36,41)(H,37,40)/t16-,22-/m1/s1.
What are the key properties of methyl 2-[(10R,14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-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?
methyl 2-[(10R,14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-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 593.06 g/mol, XLogP of 5.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(10R,14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-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 158526338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).