14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-4,16-difluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one

C29H21ClF3N7O — CID 139268725

About 14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-4,16-difluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one

14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-4,16-difluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one (PubChem CID 139268725) has the molecular formula C29H21ClF3N7O and a molecular weight of 575.98 g/mol. Its IUPAC name is 14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-4,16-difluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one.

Molecular Properties

• Compound Name: 14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-4,16-difluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one
• PubChem CID: 139268725
• Molecular Formula: C29H21ClF3N7O
• Molecular Weight: 575.98 g/mol
• Exact Mass: 575.14
• IUPAC Name: 14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-4,16-difluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one
• SMILES: O=C1CCCCC(c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)cn2)c2cc(ncc2F)-c2cc(F)ccc2N1
• InChI: InChI=1S/C29H21ClF3N7O/c30-21-7-10-26(40-15-36-38-39-40)28(29(21)33)16-5-8-23(34-13-16)18-3-1-2-4-27(41)37-24-9-6-17(31)11-20(24)25-12-19(18)22(32)14-35-25/h5-15,18H,1-4H2,(H,37,41)
• InChIKey: UEGXYECGDXCIMD-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 98.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.98
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-4,16-difluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one?

The IUPAC name of 14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-4,16-difluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one (CID 139268725) is 14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-4,16-difluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one.

What is the SMILES notation for 14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-4,16-difluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one?

The canonical SMILES for 14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-4,16-difluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one is O=C1CCCCC(c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)cn2)c2cc(ncc2F)-c2cc(F)ccc2N1.

What is the InChIKey of 14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-4,16-difluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one?

The InChIKey is UEGXYECGDXCIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF3N7O/c30-21-7-10-26(40-15-36-38-39-40)28(29(21)33)16-5-8-23(34-13-16)18-3-1-2-4-27(41)37-24-9-6-17(31)11-20(24)25-12-19(18)22(32)14-35-25/h5-15,18H,1-4H2,(H,37,41).

What are the key properties of 14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-4,16-difluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one?

14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-4,16-difluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one has a molecular weight of 575.98 g/mol, XLogP of 6.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-4,16-difluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one is sourced from PubChem (CID 139268725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).