1-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-N-(4-methylcyclohexyl)-2-oxo-1,8-naphthyridine-3-carboxamide

C30H30FN3O3 — CID 118719602

IUPAC1-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-N-(4-methylcyclohexyl)-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESCOc1ccc(-c2cnc3c(c2)cc(C(=O)NC2CCC(C)CC2)c(=O)n3Cc2ccc(F)cc2)cc1
InChIInChI=1S/C30H30FN3O3/c1-19-3-11-25(12-4-19)33-29(35)27-16-22-15-23(21-7-13-26(37-2)14-8-21)17-32-28(22)34(30(27)36)18-20-5-9-24(31)10-6-20/h5-10,13-17,19,25H,3-4,11-12,18H2,1-2H3,(H,33,35)
InChIKeyVLIMFZSMMDUNFH-UHFFFAOYSA-N
MW499.59 g/mol
LogP5.57
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-N-(4-methylcyclohexyl)-2-oxo-1,8-naphthyridine-3-carboxamide

1-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-N-(4-methylcyclohexyl)-2-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 118719602) has the molecular formula C30H30FN3O3 and a molecular weight of 499.59 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-N-(4-methylcyclohexyl)-2-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-N-(4-methylcyclohexyl)-2-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID118719602
Molecular FormulaC30H30FN3O3
Molecular Weight499.59 g/mol
Exact Mass499.23
IUPAC Name1-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-N-(4-methylcyclohexyl)-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESCOc1ccc(-c2cnc3c(c2)cc(C(=O)NC2CCC(C)CC2)c(=O)n3Cc2ccc(F)cc2)cc1
InChIInChI=1S/C30H30FN3O3/c1-19-3-11-25(12-4-19)33-29(35)27-16-22-15-23(21-7-13-26(37-2)14-8-21)17-32-28(22)34(30(27)36)18-20-5-9-24(31)10-6-20/h5-10,13-17,19,25H,3-4,11-12,18H2,1-2H3,(H,33,35)
InChIKeyVLIMFZSMMDUNFH-UHFFFAOYSA-N
XLogP5.57
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-N-(4-methylcyclohexyl)-2-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-N-(4-methylcyclohexyl)-2-oxo-1,8-naphthyridine-3-carboxamide (CID 118719602) is 1-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-N-(4-methylcyclohexyl)-2-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-N-(4-methylcyclohexyl)-2-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-N-(4-methylcyclohexyl)-2-oxo-1,8-naphthyridine-3-carboxamide is COc1ccc(-c2cnc3c(c2)cc(C(=O)NC2CCC(C)CC2)c(=O)n3Cc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-N-(4-methylcyclohexyl)-2-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is VLIMFZSMMDUNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O3/c1-19-3-11-25(12-4-19)33-29(35)27-16-22-15-23(21-7-13-26(37-2)14-8-21)17-32-28(22)34(30(27)36)18-20-5-9-24(31)10-6-20/h5-10,13-17,19,25H,3-4,11-12,18H2,1-2H3,(H,33,35).
What are the key properties of 1-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-N-(4-methylcyclohexyl)-2-oxo-1,8-naphthyridine-3-carboxamide?
1-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-N-(4-methylcyclohexyl)-2-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 499.59 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-N-(4-methylcyclohexyl)-2-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 118719602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).