1-[(4-fluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-2-oxo-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide

C30H28FN3O4S — CID 167335723

IUPAC1-[(4-fluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-2-oxo-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2cnc3c(c2)cc(C(=O)NC2CC4(CCC4)C2)c(=O)n3Cc2ccc(F)cc2)cc1
InChIInChI=1S/C30H28FN3O4S/c1-39(37,38)25-9-5-20(6-10-25)22-13-21-14-26(28(35)33-24-15-30(16-24)11-2-12-30)29(36)34(27(21)32-17-22)18-19-3-7-23(31)8-4-19/h3-10,13-14,17,24H,2,11-12,15-16,18H2,1H3,(H,33,35)
InChIKeyNEEJNOHUJBTHHC-UHFFFAOYSA-N
MW545.64 g/mol
LogP4.72
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-2-oxo-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide

1-[(4-fluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-2-oxo-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide (PubChem CID 167335723) has the molecular formula C30H28FN3O4S and a molecular weight of 545.64 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-2-oxo-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-2-oxo-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide
PubChem CID167335723
Molecular FormulaC30H28FN3O4S
Molecular Weight545.64 g/mol
Exact Mass545.18
IUPAC Name1-[(4-fluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-2-oxo-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2cnc3c(c2)cc(C(=O)NC2CC4(CCC4)C2)c(=O)n3Cc2ccc(F)cc2)cc1
InChIInChI=1S/C30H28FN3O4S/c1-39(37,38)25-9-5-20(6-10-25)22-13-21-14-26(28(35)33-24-15-30(16-24)11-2-12-30)29(36)34(27(21)32-17-22)18-19-3-7-23(31)8-4-19/h3-10,13-14,17,24H,2,11-12,15-16,18H2,1H3,(H,33,35)
InChIKeyNEEJNOHUJBTHHC-UHFFFAOYSA-N
XLogP4.72
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-2-oxo-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-2-oxo-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide (CID 167335723) is 1-[(4-fluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-2-oxo-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-2-oxo-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-2-oxo-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide is CS(=O)(=O)c1ccc(-c2cnc3c(c2)cc(C(=O)NC2CC4(CCC4)C2)c(=O)n3Cc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-2-oxo-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide?
The InChIKey is NEEJNOHUJBTHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O4S/c1-39(37,38)25-9-5-20(6-10-25)22-13-21-14-26(28(35)33-24-15-30(16-24)11-2-12-30)29(36)34(27(21)32-17-22)18-19-3-7-23(31)8-4-19/h3-10,13-14,17,24H,2,11-12,15-16,18H2,1H3,(H,33,35).
What are the key properties of 1-[(4-fluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-2-oxo-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide?
1-[(4-fluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-2-oxo-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide has a molecular weight of 545.64 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-2-oxo-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 167335723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).