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

C29H30ClFN8O4 — CID 71262968

IUPACmethyl 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
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1nnn(-c3c(C)ccc(Cl)c3F)c1C)c1cnc-2[nH]1
InChIInChI=1S/C29H30ClFN8O4/c1-14-8-11-19(30)23(31)25(14)39-16(3)24(37-38-39)28(41)35-20-7-5-6-15(2)27(40)36-21-12-17(33-29(42)43-4)9-10-18(21)26-32-13-22(20)34-26/h8-13,15,20H,5-7H2,1-4H3,(H,32,34)(H,33,42)(H,35,41)(H,36,40)/t15-,20+/m1/s1
InChIKeyACAKKTNIFOKMSY-QRWLVFNGSA-N
MW609.06 g/mol
LogP5.47
Rot. Bonds4

About 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

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 (PubChem CID 71262968) has the molecular formula C29H30ClFN8O4 and a molecular weight of 609.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID71262968
Molecular FormulaC29H30ClFN8O4
Molecular Weight609.06 g/mol
Exact Mass608.21
IUPAC Namemethyl 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
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1nnn(-c3c(C)ccc(Cl)c3F)c1C)c1cnc-2[nH]1
InChIInChI=1S/C29H30ClFN8O4/c1-14-8-11-19(30)23(31)25(14)39-16(3)24(37-38-39)28(41)35-20-7-5-6-15(2)27(40)36-21-12-17(33-29(42)43-4)9-10-18(21)26-32-13-22(20)34-26/h8-13,15,20H,5-7H2,1-4H3,(H,32,34)(H,33,42)(H,35,41)(H,36,40)/t15-,20+/m1/s1
InChIKeyACAKKTNIFOKMSY-QRWLVFNGSA-N
XLogP5.47
TPSA155.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.06
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1nnn(-c3c(C)ccc(Cl)c3F)c1C)c1cnc-2[nH]1.
What is the InChIKey of 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?
The InChIKey is ACAKKTNIFOKMSY-QRWLVFNGSA-N. The full InChI is InChI=1S/C29H30ClFN8O4/c1-14-8-11-19(30)23(31)25(14)39-16(3)24(37-38-39)28(41)35-20-7-5-6-15(2)27(40)36-21-12-17(33-29(42)43-4)9-10-18(21)26-32-13-22(20)34-26/h8-13,15,20H,5-7H2,1-4H3,(H,32,34)(H,33,42)(H,35,41)(H,36,40)/t15-,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 609.06 g/mol, XLogP of 5.47, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71262968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).