methyl N-[(14R)-14-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-1-oxidopyridin-1-ium-2-yl]-10,10,17-trimethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate

C31H31ClF2N6O5 — CID 162482249

About methyl N-[(14R)-14-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-1-oxidopyridin-1-ium-2-yl]-10,10,17-trimethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate

methyl N-[(14R)-14-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-1-oxidopyridin-1-ium-2-yl]-10,10,17-trimethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate (PubChem CID 162482249) has the molecular formula C31H31ClF2N6O5 and a molecular weight of 641.08 g/mol. Its IUPAC name is methyl N-[(14R)-14-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-1-oxidopyridin-1-ium-2-yl]-10,10,17-trimethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(14R)-14-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-1-oxidopyridin-1-ium-2-yl]-10,10,17-trimethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
• PubChem CID: 162482249
• Molecular Formula: C31H31ClF2N6O5
• Molecular Weight: 641.08 g/mol
• Exact Mass: 640.20
• IUPAC Name: methyl N-[(14R)-14-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-1-oxidopyridin-1-ium-2-yl]-10,10,17-trimethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)C(C)(C)CCC[C@H](c1ccc(-c3cc(Cl)cnc3OC(F)F)c[n+]1[O-])c1nc-2c(C)[nH]1
• InChI: InChI=1S/C31H31ClF2N6O5/c1-16-25-20-9-8-19(37-30(42)44-4)13-23(20)38-28(41)31(2,3)11-5-6-21(26(36-16)39-25)24-10-7-17(15-40(24)43)22-12-18(32)14-35-27(22)45-29(33)34/h7-10,12-15,21,29H,5-6,11H2,1-4H3,(H,36,39)(H,37,42)(H,38,41)/t21-/m1/s1
• InChIKey: YPRCNMYDTPPLLL-OAQYLSRUSA-N
• XLogP: 6.79
• TPSA: 145.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.08
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[(14R)-14-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-1-oxidopyridin-1-ium-2-yl]-10,10,17-trimethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?

The IUPAC name of methyl N-[(14R)-14-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-1-oxidopyridin-1-ium-2-yl]-10,10,17-trimethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate (CID 162482249) is methyl N-[(14R)-14-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-1-oxidopyridin-1-ium-2-yl]-10,10,17-trimethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate.

What is the SMILES notation for methyl N-[(14R)-14-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-1-oxidopyridin-1-ium-2-yl]-10,10,17-trimethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?

The canonical SMILES for methyl N-[(14R)-14-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-1-oxidopyridin-1-ium-2-yl]-10,10,17-trimethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)C(C)(C)CCC[C@H](c1ccc(-c3cc(Cl)cnc3OC(F)F)c[n+]1[O-])c1nc-2c(C)[nH]1.

What is the InChIKey of methyl N-[(14R)-14-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-1-oxidopyridin-1-ium-2-yl]-10,10,17-trimethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?

The InChIKey is YPRCNMYDTPPLLL-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H31ClF2N6O5/c1-16-25-20-9-8-19(37-30(42)44-4)13-23(20)38-28(41)31(2,3)11-5-6-21(26(36-16)39-25)24-10-7-17(15-40(24)43)22-12-18(32)14-35-27(22)45-29(33)34/h7-10,12-15,21,29H,5-6,11H2,1-4H3,(H,36,39)(H,37,42)(H,38,41)/t21-/m1/s1.

What are the key properties of methyl N-[(14R)-14-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-1-oxidopyridin-1-ium-2-yl]-10,10,17-trimethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?

methyl N-[(14R)-14-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-1-oxidopyridin-1-ium-2-yl]-10,10,17-trimethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate has a molecular weight of 641.08 g/mol, XLogP of 6.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(14R)-14-[5-[5-chloro-2-(difluoromethoxy)-3-pyridinyl]-1-oxidopyridin-1-ium-2-yl]-10,10,17-trimethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate is sourced from PubChem (CID 162482249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).