methyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-18-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate

C31H25ClF3N3O4 — CID 139268734

IUPACmethyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-18-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])c1ccc(F)c-2c1
InChIInChI=1S/C31H25ClF3N3O4/c1-42-31(40)36-19-8-9-21-22-14-17(6-11-24(22)33)20(4-2-3-5-28(39)37-26(21)15-19)27-13-7-18(16-38(27)41)29-25(34)12-10-23(32)30(29)35/h6-16,20H,2-5H2,1H3,(H,36,40)(H,37,39)/t20-/m0/s1
InChIKeyUJQNOBUUTOYXDR-FQEVSTJZSA-N
MW596.01 g/mol
LogP7.55
Rot. Bonds3

About methyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-18-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate

methyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-18-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate (PubChem CID 139268734) has the molecular formula C31H25ClF3N3O4 and a molecular weight of 596.01 g/mol. Its IUPAC name is methyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-18-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-18-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate
PubChem CID139268734
Molecular FormulaC31H25ClF3N3O4
Molecular Weight596.01 g/mol
Exact Mass595.15
IUPAC Namemethyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-18-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])c1ccc(F)c-2c1
InChIInChI=1S/C31H25ClF3N3O4/c1-42-31(40)36-19-8-9-21-22-14-17(6-11-24(22)33)20(4-2-3-5-28(39)37-26(21)15-19)27-13-7-18(16-38(27)41)29-25(34)12-10-23(32)30(29)35/h6-16,20H,2-5H2,1H3,(H,36,40)(H,37,39)/t20-/m0/s1
InChIKeyUJQNOBUUTOYXDR-FQEVSTJZSA-N
XLogP7.55
TPSA94.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.01
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-18-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-18-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate?
The IUPAC name of methyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-18-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate (CID 139268734) is methyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-18-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-18-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-18-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])c1ccc(F)c-2c1.
What is the InChIKey of methyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-18-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate?
The InChIKey is UJQNOBUUTOYXDR-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H25ClF3N3O4/c1-42-31(40)36-19-8-9-21-22-14-17(6-11-24(22)33)20(4-2-3-5-28(39)37-26(21)15-19)27-13-7-18(16-38(27)41)29-25(34)12-10-23(32)30(29)35/h6-16,20H,2-5H2,1H3,(H,36,40)(H,37,39)/t20-/m0/s1.
What are the key properties of methyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-18-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate?
methyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-18-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate has a molecular weight of 596.01 g/mol, XLogP of 7.55, 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-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-18-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate is sourced from PubChem (CID 139268734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).