14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one

C31H25ClF2N6O2 — CID 139268671

IUPAC14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
SMILESCC1CCCC(c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c2cccc(c2)-c2cc(F)ccc2NC1=O
InChIInChI=1S/C31H25ClF2N6O2/c1-18-4-2-7-23(19-5-3-6-20(14-19)24-15-22(33)9-11-26(24)36-31(18)41)27-12-8-21(16-40(27)42)29-28(39-17-35-37-38-39)13-10-25(32)30(29)34/h3,5-6,8-18,23H,2,4,7H2,1H3,(H,36,41)
InChIKeyYFXJVNCSNTUTEC-UHFFFAOYSA-N
MW587.03 g/mol
LogP6.45
Rot. Bonds3

About 14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one

14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one (PubChem CID 139268671) has the molecular formula C31H25ClF2N6O2 and a molecular weight of 587.03 g/mol. Its IUPAC name is 14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one.

Molecular Properties

Compound Name14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
PubChem CID139268671
Molecular FormulaC31H25ClF2N6O2
Molecular Weight587.03 g/mol
Exact Mass586.17
IUPAC Name14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
SMILESCC1CCCC(c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c2cccc(c2)-c2cc(F)ccc2NC1=O
InChIInChI=1S/C31H25ClF2N6O2/c1-18-4-2-7-23(19-5-3-6-20(14-19)24-15-22(33)9-11-26(24)36-31(18)41)27-12-8-21(16-40(27)42)29-28(39-17-35-37-38-39)13-10-25(32)30(29)34/h3,5-6,8-18,23H,2,4,7H2,1H3,(H,36,41)
InChIKeyYFXJVNCSNTUTEC-UHFFFAOYSA-N
XLogP6.45
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.03
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
The IUPAC name of 14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one (CID 139268671) is 14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-10-methyl-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 14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
The canonical SMILES for 14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one is CC1CCCC(c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c2cccc(c2)-c2cc(F)ccc2NC1=O.
What is the InChIKey of 14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
The InChIKey is YFXJVNCSNTUTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClF2N6O2/c1-18-4-2-7-23(19-5-3-6-20(14-19)24-15-22(33)9-11-26(24)36-31(18)41)27-12-8-21(16-40(27)42)29-28(39-17-35-37-38-39)13-10-25(32)30(29)34/h3,5-6,8-18,23H,2,4,7H2,1H3,(H,36,41).
What are the key properties of 14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one has a molecular weight of 587.03 g/mol, XLogP of 6.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one is sourced from PubChem (CID 139268671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).