methyl N-[14-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

C34H29ClF2N6O4 — CID 139268699

IUPACmethyl N-[14-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCCC(c1ccc(-c3cc(Cl)ccc3-n3cc(C(F)F)nn3)c[n+]1[O-])c1cccc-2c1
InChIInChI=1S/C34H29ClF2N6O4/c1-47-34(45)38-24-11-12-25-20-5-4-6-21(15-20)26(7-2-3-8-32(44)39-28(25)17-24)31-13-9-22(18-43(31)46)27-16-23(35)10-14-30(27)42-19-29(33(36)37)40-41-42/h4-6,9-19,26,33H,2-3,7-8H2,1H3,(H,38,45)(H,39,44)
InChIKeyPYAIUIRWRUKFGI-UHFFFAOYSA-N
MW659.09 g/mol
LogP7.65
Rot. Bonds5

About methyl N-[14-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

methyl N-[14-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (PubChem CID 139268699) has the molecular formula C34H29ClF2N6O4 and a molecular weight of 659.09 g/mol. Its IUPAC name is methyl N-[14-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[14-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
PubChem CID139268699
Molecular FormulaC34H29ClF2N6O4
Molecular Weight659.09 g/mol
Exact Mass658.19
IUPAC Namemethyl N-[14-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCCC(c1ccc(-c3cc(Cl)ccc3-n3cc(C(F)F)nn3)c[n+]1[O-])c1cccc-2c1
InChIInChI=1S/C34H29ClF2N6O4/c1-47-34(45)38-24-11-12-25-20-5-4-6-21(15-20)26(7-2-3-8-32(44)39-28(25)17-24)31-13-9-22(18-43(31)46)27-16-23(35)10-14-30(27)42-19-29(33(36)37)40-41-42/h4-6,9-19,26,33H,2-3,7-8H2,1H3,(H,38,45)(H,39,44)
InChIKeyPYAIUIRWRUKFGI-UHFFFAOYSA-N
XLogP7.65
TPSA125.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.09
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl N-[14-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[14-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The IUPAC name of methyl N-[14-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (CID 139268699) is methyl N-[14-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[14-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The canonical SMILES for methyl N-[14-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CCCCC(c1ccc(-c3cc(Cl)ccc3-n3cc(C(F)F)nn3)c[n+]1[O-])c1cccc-2c1.
What is the InChIKey of methyl N-[14-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The InChIKey is PYAIUIRWRUKFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClF2N6O4/c1-47-34(45)38-24-11-12-25-20-5-4-6-21(15-20)26(7-2-3-8-32(44)39-28(25)17-24)31-13-9-22(18-43(31)46)27-16-23(35)10-14-30(27)42-19-29(33(36)37)40-41-42/h4-6,9-19,26,33H,2-3,7-8H2,1H3,(H,38,45)(H,39,44).
What are the key properties of methyl N-[14-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
methyl N-[14-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate has a molecular weight of 659.09 g/mol, XLogP of 7.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[14-[5-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is sourced from PubChem (CID 139268699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).