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

C29H29ClFN7O4 — CID 152814132

IUPACmethyl 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
SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1nnn(-c3cccc(Cl)c3F)c1C)c1cnc-2[nH]1
InChIInChI=1S/C29H29ClFN7O4/c1-15-6-4-8-20(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/h5,7,9-12,14-15,20H,4,6,8,13H2,1-3H3,(H,32,33)(H,34,41)(H,35,40)/t15-,20+/m1/s1
InChIKeySSAQNVWTRCQFKB-QRWLVFNGSA-N
MW594.05 g/mol
LogP4.70
Rot. Bonds5

About 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

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 152814132) has the molecular formula C29H29ClFN7O4 and a molecular weight of 594.05 g/mol. Its IUPAC name is 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 Namemethyl 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 CID152814132
Molecular FormulaC29H29ClFN7O4
Molecular Weight594.05 g/mol
Exact Mass593.20
IUPAC Namemethyl 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
SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1nnn(-c3cccc(Cl)c3F)c1C)c1cnc-2[nH]1
InChIInChI=1S/C29H29ClFN7O4/c1-15-6-4-8-20(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/h5,7,9-12,14-15,20H,4,6,8,13H2,1-3H3,(H,32,33)(H,34,41)(H,35,40)/t15-,20+/m1/s1
InChIKeySSAQNVWTRCQFKB-QRWLVFNGSA-N
XLogP4.70
TPSA143.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.05
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 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 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 152814132) is 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 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 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 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 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 SSAQNVWTRCQFKB-QRWLVFNGSA-N. The full InChI is InChI=1S/C29H29ClFN7O4/c1-15-6-4-8-20(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/h5,7,9-12,14-15,20H,4,6,8,13H2,1-3H3,(H,32,33)(H,34,41)(H,35,40)/t15-,20+/m1/s1.
What are the key properties of 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?
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 594.05 g/mol, XLogP of 4.70, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 152814132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).