methyl N-[(14S)-14-[5-[5-chloro-2-(trifluoromethyl)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

C32H27ClF3N3O4 — CID 139268695

IUPACmethyl N-[(14S)-14-[5-[5-chloro-2-(trifluoromethyl)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)CCCC[C@H](c1ccc(-c3cc(Cl)ccc3C(F)(F)F)c[n+]1[O-])c1cccc-2c1
InChIInChI=1S/C32H27ClF3N3O4/c1-43-31(41)37-23-11-12-24-19-5-4-6-20(15-19)25(7-2-3-8-30(40)38-28(24)17-23)29-14-9-21(18-39(29)42)26-16-22(33)10-13-27(26)32(34,35)36/h4-6,9-18,25H,2-3,7-8H2,1H3,(H,37,41)(H,38,40)/t25-/m0/s1
InChIKeyREGGTQZTMSDNRQ-VWLOTQADSA-N
MW610.03 g/mol
LogP8.15
Rot. Bonds3

About methyl N-[(14S)-14-[5-[5-chloro-2-(trifluoromethyl)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-[(14S)-14-[5-[5-chloro-2-(trifluoromethyl)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 139268695) has the molecular formula C32H27ClF3N3O4 and a molecular weight of 610.03 g/mol. Its IUPAC name is methyl N-[(14S)-14-[5-[5-chloro-2-(trifluoromethyl)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-[(14S)-14-[5-[5-chloro-2-(trifluoromethyl)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 CID139268695
Molecular FormulaC32H27ClF3N3O4
Molecular Weight610.03 g/mol
Exact Mass609.16
IUPAC Namemethyl N-[(14S)-14-[5-[5-chloro-2-(trifluoromethyl)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)CCCC[C@H](c1ccc(-c3cc(Cl)ccc3C(F)(F)F)c[n+]1[O-])c1cccc-2c1
InChIInChI=1S/C32H27ClF3N3O4/c1-43-31(41)37-23-11-12-24-19-5-4-6-20(15-19)25(7-2-3-8-30(40)38-28(24)17-23)29-14-9-21(18-39(29)42)26-16-22(33)10-13-27(26)32(34,35)36/h4-6,9-18,25H,2-3,7-8H2,1H3,(H,37,41)(H,38,40)/t25-/m0/s1
InChIKeyREGGTQZTMSDNRQ-VWLOTQADSA-N
XLogP8.15
TPSA94.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.03
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl N-[(14S)-14-[5-[5-chloro-2-(trifluoromethyl)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-[(14S)-14-[5-[5-chloro-2-(trifluoromethyl)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-[(14S)-14-[5-[5-chloro-2-(trifluoromethyl)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 139268695) is methyl N-[(14S)-14-[5-[5-chloro-2-(trifluoromethyl)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-[(14S)-14-[5-[5-chloro-2-(trifluoromethyl)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-[(14S)-14-[5-[5-chloro-2-(trifluoromethyl)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)CCCC[C@H](c1ccc(-c3cc(Cl)ccc3C(F)(F)F)c[n+]1[O-])c1cccc-2c1.
What is the InChIKey of methyl N-[(14S)-14-[5-[5-chloro-2-(trifluoromethyl)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 REGGTQZTMSDNRQ-VWLOTQADSA-N. The full InChI is InChI=1S/C32H27ClF3N3O4/c1-43-31(41)37-23-11-12-24-19-5-4-6-20(15-19)25(7-2-3-8-30(40)38-28(24)17-23)29-14-9-21(18-39(29)42)26-16-22(33)10-13-27(26)32(34,35)36/h4-6,9-18,25H,2-3,7-8H2,1H3,(H,37,41)(H,38,40)/t25-/m0/s1.
What are the key properties of methyl N-[(14S)-14-[5-[5-chloro-2-(trifluoromethyl)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-[(14S)-14-[5-[5-chloro-2-(trifluoromethyl)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 610.03 g/mol, XLogP of 8.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(14S)-14-[5-[5-chloro-2-(trifluoromethyl)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 139268695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).