methyl N-[14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-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

C31H25ClF3N3O3 — CID 139268720

About methyl N-[14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-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-[14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-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 139268720) has the molecular formula C31H25ClF3N3O3 and a molecular weight of 580.01 g/mol. Its IUPAC name is methyl N-[14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-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 Name: methyl N-[14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-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: 139268720
• Molecular Formula: C31H25ClF3N3O3
• Molecular Weight: 580.01 g/mol
• Exact Mass: 579.15
• IUPAC Name: methyl N-[14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-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
• SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)CCCCC(c1ccc(-c3c(F)ccc(Cl)c3F)cn1)c1ccc(F)c-2c1
• InChI: InChI=1S/C31H25ClF3N3O3/c1-41-31(40)37-19-8-9-21-22-14-17(6-11-24(22)33)20(4-2-3-5-28(39)38-27(21)15-19)26-13-7-18(16-36-26)29-25(34)12-10-23(32)30(29)35/h6-16,20H,2-5H2,1H3,(H,37,40)(H,38,39)
• InChIKey: QQQQNTBWHVZQCG-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.01
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-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-[14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-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 139268720) is methyl N-[14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-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-[14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-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-[14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-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)CCCCC(c1ccc(-c3c(F)ccc(Cl)c3F)cn1)c1ccc(F)c-2c1.

What is the InChIKey of methyl N-[14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-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 QQQQNTBWHVZQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClF3N3O3/c1-41-31(40)37-19-8-9-21-22-14-17(6-11-24(22)33)20(4-2-3-5-28(39)38-27(21)15-19)26-13-7-18(16-36-26)29-25(34)12-10-23(32)30(29)35/h6-16,20H,2-5H2,1H3,(H,37,40)(H,38,39).

What are the key properties of methyl N-[14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-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-[14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-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 580.01 g/mol, XLogP of 8.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-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 139268720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).