methyl N-[(10R,14R)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate

C31H26ClF3N4O4 — CID 139268745

About methyl N-[(10R,14R)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate

methyl N-[(10R,14R)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate (PubChem CID 139268745) has the molecular formula C31H26ClF3N4O4 and a molecular weight of 611.02 g/mol. Its IUPAC name is methyl N-[(10R,14R)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(10R,14R)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate
• PubChem CID: 139268745
• Molecular Formula: C31H26ClF3N4O4
• Molecular Weight: 611.02 g/mol
• Exact Mass: 610.16
• IUPAC Name: methyl N-[(10R,14R)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@@H](c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])c1cc-2ncc1F
• InChI: InChI=1S/C31H26ClF3N4O4/c1-16-4-3-5-19(27-11-6-17(15-39(27)42)28-23(33)10-9-22(32)29(28)35)21-13-25(36-14-24(21)34)20-8-7-18(37-31(41)43-2)12-26(20)38-30(16)40/h6-16,19H,3-5H2,1-2H3,(H,37,41)(H,38,40)/t16-,19-/m1/s1
• InChIKey: GNEYFEXMAZDVQB-VQIMIIECSA-N
• XLogP: 7.19
• TPSA: 107.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.02
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(10R,14R)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[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-[(10R,14R)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate (CID 139268745) is methyl N-[(10R,14R)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[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-[(10R,14R)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[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-[(10R,14R)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[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)[C@H](C)CCC[C@@H](c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])c1cc-2ncc1F.

What is the InChIKey of methyl N-[(10R,14R)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate?

The InChIKey is GNEYFEXMAZDVQB-VQIMIIECSA-N. The full InChI is InChI=1S/C31H26ClF3N4O4/c1-16-4-3-5-19(27-11-6-17(15-39(27)42)28-23(33)10-9-22(32)29(28)35)21-13-25(36-14-24(21)34)20-8-7-18(37-31(41)43-2)12-26(20)38-30(16)40/h6-16,19H,3-5H2,1-2H3,(H,37,41)(H,38,40)/t16-,19-/m1/s1.

What are the key properties of methyl N-[(10R,14R)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate?

methyl N-[(10R,14R)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate has a molecular weight of 611.02 g/mol, XLogP of 7.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(10R,14R)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-16-fluoro-10-methyl-9-oxo-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate is sourced from PubChem (CID 139268745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).