1-[1-butyl-4-(3-fluorophenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea

C31H35FN4O2 — CID 22106428

IUPAC1-[1-butyl-4-(3-fluorophenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c(-c2cccc(F)c2)c2cccnc21
InChIInChI=1S/C31H35FN4O2/c1-6-7-17-36-29-25(15-10-16-33-29)26(21-11-8-12-22(32)18-21)28(30(36)37)35-31(38)34-27-23(19(2)3)13-9-14-24(27)20(4)5/h8-16,18-20H,6-7,17H2,1-5H3,(H2,34,35,38)
InChIKeyKPGLVXMRFYJWJL-UHFFFAOYSA-N
MW514.65 g/mol
LogP7.89
Rot. Bonds8

About 1-[1-butyl-4-(3-fluorophenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea

1-[1-butyl-4-(3-fluorophenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 22106428) has the molecular formula C31H35FN4O2 and a molecular weight of 514.65 g/mol. Its IUPAC name is 1-[1-butyl-4-(3-fluorophenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[1-butyl-4-(3-fluorophenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID22106428
Molecular FormulaC31H35FN4O2
Molecular Weight514.65 g/mol
Exact Mass514.27
IUPAC Name1-[1-butyl-4-(3-fluorophenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c(-c2cccc(F)c2)c2cccnc21
InChIInChI=1S/C31H35FN4O2/c1-6-7-17-36-29-25(15-10-16-33-29)26(21-11-8-12-22(32)18-21)28(30(36)37)35-31(38)34-27-23(19(2)3)13-9-14-24(27)20(4)5/h8-16,18-20H,6-7,17H2,1-5H3,(H2,34,35,38)
InChIKeyKPGLVXMRFYJWJL-UHFFFAOYSA-N
XLogP7.89
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-butyl-4-(3-fluorophenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[1-butyl-4-(3-fluorophenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 22106428) is 1-[1-butyl-4-(3-fluorophenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[1-butyl-4-(3-fluorophenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[1-butyl-4-(3-fluorophenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea is CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c(-c2cccc(F)c2)c2cccnc21.
What is the InChIKey of 1-[1-butyl-4-(3-fluorophenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is KPGLVXMRFYJWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O2/c1-6-7-17-36-29-25(15-10-16-33-29)26(21-11-8-12-22(32)18-21)28(30(36)37)35-31(38)34-27-23(19(2)3)13-9-14-24(27)20(4)5/h8-16,18-20H,6-7,17H2,1-5H3,(H2,34,35,38).
What are the key properties of 1-[1-butyl-4-(3-fluorophenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
1-[1-butyl-4-(3-fluorophenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 514.65 g/mol, XLogP of 7.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-butyl-4-(3-fluorophenyl)-2-oxo-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 22106428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).