methyl N-[(10S,11E)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-methyl-9-oxo-10-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15(18)-hexaen-5-yl]carbamate

C29H25ClF3N9O4 — CID 139208063

About methyl N-[(10S,11E)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-methyl-9-oxo-10-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15(18)-hexaen-5-yl]carbamate

methyl N-[(10S,11E)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-methyl-9-oxo-10-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15(18)-hexaen-5-yl]carbamate (PubChem CID 139208063) has the molecular formula C29H25ClF3N9O4 and a molecular weight of 656.03 g/mol. Its IUPAC name is methyl N-[(10S,11E)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-methyl-9-oxo-10-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15(18)-hexaen-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(10S,11E)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-methyl-9-oxo-10-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15(18)-hexaen-5-yl]carbamate
• PubChem CID: 139208063
• Molecular Formula: C29H25ClF3N9O4
• Molecular Weight: 656.03 g/mol
• Exact Mass: 655.17
• IUPAC Name: methyl N-[(10S,11E)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-methyl-9-oxo-10-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15(18)-hexaen-5-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C(F)(F)F)/C=C/CC(NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c(C)[nH]1
• InChI: InChI=1S/C29H25ClF3N9O4/c1-15-25-19-9-8-18(36-28(45)46-2)13-22(19)38-27(44)20(29(31,32)33)4-3-5-21(26(35-15)39-25)37-24(43)11-6-16-12-17(30)7-10-23(16)42-14-34-40-41-42/h3-4,6-14,20-21H,5H2,1-2H3,(H,35,39)(H,36,45)(H,37,43)(H,38,44)/b4-3+,11-6+/t20-,21?/m0/s1
• InChIKey: PPEKXCCTMRZKQU-FXDTVIPESA-N
• XLogP: 5.14
• TPSA: 168.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.03
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(10S,11E)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-methyl-9-oxo-10-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15(18)-hexaen-5-yl]carbamate?

The IUPAC name of methyl N-[(10S,11E)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-methyl-9-oxo-10-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15(18)-hexaen-5-yl]carbamate (CID 139208063) is methyl N-[(10S,11E)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-methyl-9-oxo-10-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15(18)-hexaen-5-yl]carbamate.

What is the SMILES notation for methyl N-[(10S,11E)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-methyl-9-oxo-10-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15(18)-hexaen-5-yl]carbamate?

The canonical SMILES for methyl N-[(10S,11E)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-methyl-9-oxo-10-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15(18)-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C(F)(F)F)/C=C/CC(NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c(C)[nH]1.

What is the InChIKey of methyl N-[(10S,11E)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-methyl-9-oxo-10-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15(18)-hexaen-5-yl]carbamate?

The InChIKey is PPEKXCCTMRZKQU-FXDTVIPESA-N. The full InChI is InChI=1S/C29H25ClF3N9O4/c1-15-25-19-9-8-18(36-28(45)46-2)13-22(19)38-27(44)20(29(31,32)33)4-3-5-21(26(35-15)39-25)37-24(43)11-6-16-12-17(30)7-10-23(16)42-14-34-40-41-42/h3-4,6-14,20-21H,5H2,1-2H3,(H,35,39)(H,36,45)(H,37,43)(H,38,44)/b4-3+,11-6+/t20-,21?/m0/s1.

What are the key properties of methyl N-[(10S,11E)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-methyl-9-oxo-10-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15(18)-hexaen-5-yl]carbamate?

methyl N-[(10S,11E)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-methyl-9-oxo-10-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15(18)-hexaen-5-yl]carbamate has a molecular weight of 656.03 g/mol, XLogP of 5.14, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(10S,11E)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-methyl-9-oxo-10-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15(18)-hexaen-5-yl]carbamate is sourced from PubChem (CID 139208063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).