(14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-4-fluoro-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one

C30H24ClFN6O — CID 139268658

About (14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-4-fluoro-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one

(14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-4-fluoro-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one (PubChem CID 139268658) has the molecular formula C30H24ClFN6O and a molecular weight of 539.01 g/mol. Its IUPAC name is (14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-4-fluoro-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one.

Molecular Properties

• Compound Name: (14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-4-fluoro-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
• PubChem CID: 139268658
• Molecular Formula: C30H24ClFN6O
• Molecular Weight: 539.01 g/mol
• Exact Mass: 538.17
• IUPAC Name: (14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-4-fluoro-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
• SMILES: O=C1CCCC[C@H](c2ccc(-c3cc(Cl)ccc3-n3cnnn3)cn2)c2cccc(c2)-c2cc(F)ccc2N1
• InChI: InChI=1S/C30H24ClFN6O/c31-22-9-13-29(38-18-34-36-37-38)26(15-22)21-8-11-27(33-17-21)24-6-1-2-7-30(39)35-28-12-10-23(32)16-25(28)20-5-3-4-19(24)14-20/h3-5,8-18,24H,1-2,6-7H2,(H,35,39)/t24-/m0/s1
• InChIKey: ZQFKUIZTYMVJHJ-DEOSSOPVSA-N
• XLogP: 6.83
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.01
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-4-fluoro-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?

The IUPAC name of (14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-4-fluoro-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one (CID 139268658) is (14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-4-fluoro-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one.

What is the SMILES notation for (14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-4-fluoro-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?

The canonical SMILES for (14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-4-fluoro-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one is O=C1CCCC[C@H](c2ccc(-c3cc(Cl)ccc3-n3cnnn3)cn2)c2cccc(c2)-c2cc(F)ccc2N1.

What is the InChIKey of (14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-4-fluoro-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?

The InChIKey is ZQFKUIZTYMVJHJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H24ClFN6O/c31-22-9-13-29(38-18-34-36-37-38)26(15-22)21-8-11-27(33-17-21)24-6-1-2-7-30(39)35-28-12-10-23(32)16-25(28)20-5-3-4-19(24)14-20/h3-5,8-18,24H,1-2,6-7H2,(H,35,39)/t24-/m0/s1.

What are the key properties of (14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-4-fluoro-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?

(14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-4-fluoro-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one has a molecular weight of 539.01 g/mol, XLogP of 6.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-4-fluoro-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one is sourced from PubChem (CID 139268658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).