[(10S,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-11-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamic acid

C30H26ClF3N4O4 — CID 126596882

About [(10S,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-11-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamic acid

[(10S,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-11-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamic acid (PubChem CID 126596882) has the molecular formula C30H26ClF3N4O4 and a molecular weight of 599.01 g/mol. Its IUPAC name is [(10S,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-11-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamic acid.

Molecular Properties

• Compound Name: [(10S,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-11-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamic acid
• PubChem CID: 126596882
• Molecular Formula: C30H26ClF3N4O4
• Molecular Weight: 599.01 g/mol
• Exact Mass: 598.16
• IUPAC Name: [(10S,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-11-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamic acid
• SMILES: C[C@H]1C(=O)Nc2cc(NC(=O)O)ccc2-c2ccnc(c2)[C@@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)CCC1F
• InChI: InChI=1S/C30H26ClF3N4O4/c1-15-21(32)6-7-25(38-11-9-17(13-26(38)39)27-22(33)5-4-20(31)28(27)34)24-12-16(8-10-35-24)19-3-2-18(36-30(41)42)14-23(19)37-29(15)40/h2-5,8,10,12-15,21,25,36H,6-7,9,11H2,1H3,(H,37,40)(H,41,42)/t15-,21?,25+/m1/s1
• InChIKey: SCRZYBHVDNMUER-RDIXEIAYSA-N
• XLogP: 6.83
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.01
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	3
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 [(10S,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-11-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamic acid?

The IUPAC name of [(10S,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-11-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamic acid (CID 126596882) is [(10S,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-11-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamic acid.

What is the SMILES notation for [(10S,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-11-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamic acid?

The canonical SMILES for [(10S,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-11-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamic acid is C[C@H]1C(=O)Nc2cc(NC(=O)O)ccc2-c2ccnc(c2)[C@@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)CCC1F.

What is the InChIKey of [(10S,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-11-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamic acid?

The InChIKey is SCRZYBHVDNMUER-RDIXEIAYSA-N. The full InChI is InChI=1S/C30H26ClF3N4O4/c1-15-21(32)6-7-25(38-11-9-17(13-26(38)39)27-22(33)5-4-20(31)28(27)34)24-12-16(8-10-35-24)19-3-2-18(36-30(41)42)14-23(19)37-29(15)40/h2-5,8,10,12-15,21,25,36H,6-7,9,11H2,1H3,(H,37,40)(H,41,42)/t15-,21?,25+/m1/s1.

What are the key properties of [(10S,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-11-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamic acid?

[(10S,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-11-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamic acid has a molecular weight of 599.01 g/mol, XLogP of 6.83, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(10S,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-11-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamic acid is sourced from PubChem (CID 126596882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).