methyl N-[(11R,13R,15S)-15-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatetracyclo[14.3.1.02,7.011,13]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate

C32H26ClF2N3O4 — CID 139268732

About methyl N-[(11R,13R,15S)-15-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatetracyclo[14.3.1.02,7.011,13]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate

methyl N-[(11R,13R,15S)-15-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatetracyclo[14.3.1.02,7.011,13]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate (PubChem CID 139268732) has the molecular formula C32H26ClF2N3O4 and a molecular weight of 590.03 g/mol. Its IUPAC name is methyl N-[(11R,13R,15S)-15-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatetracyclo[14.3.1.02,7.011,13]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(11R,13R,15S)-15-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatetracyclo[14.3.1.02,7.011,13]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate
• PubChem CID: 139268732
• Molecular Formula: C32H26ClF2N3O4
• Molecular Weight: 590.03 g/mol
• Exact Mass: 589.16
• IUPAC Name: methyl N-[(11R,13R,15S)-15-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatetracyclo[14.3.1.02,7.011,13]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)C[C@H]1C[C@@H]1C[C@H](c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])c1cccc-2c1
• InChI: InChI=1S/C32H26ClF2N3O4/c1-42-32(40)36-22-6-7-23-17-3-2-4-18(11-17)24(13-20-12-21(20)14-29(39)37-27(23)15-22)28-10-5-19(16-38(28)41)30-26(34)9-8-25(33)31(30)35/h2-11,15-16,20-21,24H,12-14H2,1H3,(H,36,40)(H,37,39)/t20-,21-,24+/m1/s1
• InChIKey: QJNZWQVLVDJCSX-LGVFNWMJSA-N
• XLogP: 7.26
• TPSA: 94.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.03
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(11R,13R,15S)-15-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatetracyclo[14.3.1.02,7.011,13]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate?

The IUPAC name of methyl N-[(11R,13R,15S)-15-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatetracyclo[14.3.1.02,7.011,13]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate (CID 139268732) is methyl N-[(11R,13R,15S)-15-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatetracyclo[14.3.1.02,7.011,13]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate.

What is the SMILES notation for methyl N-[(11R,13R,15S)-15-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatetracyclo[14.3.1.02,7.011,13]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate?

The canonical SMILES for methyl N-[(11R,13R,15S)-15-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatetracyclo[14.3.1.02,7.011,13]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)C[C@H]1C[C@@H]1C[C@H](c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])c1cccc-2c1.

What is the InChIKey of methyl N-[(11R,13R,15S)-15-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatetracyclo[14.3.1.02,7.011,13]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate?

The InChIKey is QJNZWQVLVDJCSX-LGVFNWMJSA-N. The full InChI is InChI=1S/C32H26ClF2N3O4/c1-42-32(40)36-22-6-7-23-17-3-2-4-18(11-17)24(13-20-12-21(20)14-29(39)37-27(23)15-22)28-10-5-19(16-38(28)41)30-26(34)9-8-25(33)31(30)35/h2-11,15-16,20-21,24H,12-14H2,1H3,(H,36,40)(H,37,39)/t20-,21-,24+/m1/s1.

What are the key properties of methyl N-[(11R,13R,15S)-15-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatetracyclo[14.3.1.02,7.011,13]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate?

methyl N-[(11R,13R,15S)-15-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatetracyclo[14.3.1.02,7.011,13]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate has a molecular weight of 590.03 g/mol, XLogP of 7.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(11R,13R,15S)-15-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatetracyclo[14.3.1.02,7.011,13]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate is sourced from PubChem (CID 139268732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).