(10S,14S)-14-[4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-propan-2-yl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one

C32H31ClFN7O2 — CID 90060373

About (10S,14S)-14-[4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-propan-2-yl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one

(10S,14S)-14-[4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-propan-2-yl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one (PubChem CID 90060373) has the molecular formula C32H31ClFN7O2 and a molecular weight of 600.10 g/mol. Its IUPAC name is (10S,14S)-14-[4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-propan-2-yl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one.

Molecular Properties

• Compound Name: (10S,14S)-14-[4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-propan-2-yl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
• PubChem CID: 90060373
• Molecular Formula: C32H31ClFN7O2
• Molecular Weight: 600.10 g/mol
• Exact Mass: 599.22
• IUPAC Name: (10S,14S)-14-[4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-propan-2-yl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
• SMILES: CC(C)[C@@H]1CCC[C@H](N2CCC(c3c(-n4cnnn4)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccccc2NC1=O
• InChI: InChI=1S/C32H31ClFN7O2/c1-19(2)22-7-5-9-27(26-16-20(12-14-35-26)23-6-3-4-8-25(23)37-32(22)43)40-15-13-21(17-29(40)42)30-28(41-18-36-38-39-41)11-10-24(33)31(30)34/h3-4,6,8,10-12,14,16-19,22,27H,5,7,9,13,15H2,1-2H3,(H,37,43)/t22-,27-/m0/s1
• InChIKey: OWBNSFCRELNSPK-CUNXSJBXSA-N
• XLogP: 6.27
• TPSA: 105.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.10
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (10S,14S)-14-[4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-propan-2-yl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one?

The IUPAC name of (10S,14S)-14-[4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-propan-2-yl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one (CID 90060373) is (10S,14S)-14-[4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-propan-2-yl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one.

What is the SMILES notation for (10S,14S)-14-[4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-propan-2-yl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one?

The canonical SMILES for (10S,14S)-14-[4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-propan-2-yl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one is CC(C)[C@@H]1CCC[C@H](N2CCC(c3c(-n4cnnn4)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccccc2NC1=O.

What is the InChIKey of (10S,14S)-14-[4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-propan-2-yl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one?

The InChIKey is OWBNSFCRELNSPK-CUNXSJBXSA-N. The full InChI is InChI=1S/C32H31ClFN7O2/c1-19(2)22-7-5-9-27(26-16-20(12-14-35-26)23-6-3-4-8-25(23)37-32(22)43)40-15-13-21(17-29(40)42)30-28(41-18-36-38-39-41)11-10-24(33)31(30)34/h3-4,6,8,10-12,14,16-19,22,27H,5,7,9,13,15H2,1-2H3,(H,37,43)/t22-,27-/m0/s1.

What are the key properties of (10S,14S)-14-[4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-propan-2-yl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one?

(10S,14S)-14-[4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-propan-2-yl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one has a molecular weight of 600.10 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,14S)-14-[4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-propan-2-yl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one is sourced from PubChem (CID 90060373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).