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

C31H35FN4O2 — CID 67632219

IUPAC1-butyl-3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea
SMILESCCCCN(C(=O)Nc1c(C(C)C)cc(-c2cccc(F)c2)cc1C(C)C)c1cc2cccnc2[nH]c1=O
InChIInChI=1S/C31H35FN4O2/c1-6-7-14-36(27-18-22-11-9-13-33-29(22)35-30(27)37)31(38)34-28-25(19(2)3)16-23(17-26(28)20(4)5)21-10-8-12-24(32)15-21/h8-13,15-20H,6-7,14H2,1-5H3,(H,34,38)(H,33,35,37)
InChIKeyKURFCPRNPPLELX-UHFFFAOYSA-N
MW514.65 g/mol
LogP7.81
Rot. Bonds8

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

1-butyl-3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea (PubChem CID 67632219) has the molecular formula C31H35FN4O2 and a molecular weight of 514.65 g/mol. Its IUPAC name is 1-butyl-3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea.

Molecular Properties

Compound Name1-butyl-3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea
PubChem CID67632219
Molecular FormulaC31H35FN4O2
Molecular Weight514.65 g/mol
Exact Mass514.27
IUPAC Name1-butyl-3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea
SMILESCCCCN(C(=O)Nc1c(C(C)C)cc(-c2cccc(F)c2)cc1C(C)C)c1cc2cccnc2[nH]c1=O
InChIInChI=1S/C31H35FN4O2/c1-6-7-14-36(27-18-22-11-9-13-33-29(22)35-30(27)37)31(38)34-28-25(19(2)3)16-23(17-26(28)20(4)5)21-10-8-12-24(32)15-21/h8-13,15-20H,6-7,14H2,1-5H3,(H,34,38)(H,33,35,37)
InChIKeyKURFCPRNPPLELX-UHFFFAOYSA-N
XLogP7.81
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?
The IUPAC name of 1-butyl-3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea (CID 67632219) is 1-butyl-3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea.
What is the SMILES notation for 1-butyl-3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?
The canonical SMILES for 1-butyl-3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea is CCCCN(C(=O)Nc1c(C(C)C)cc(-c2cccc(F)c2)cc1C(C)C)c1cc2cccnc2[nH]c1=O.
What is the InChIKey of 1-butyl-3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?
The InChIKey is KURFCPRNPPLELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O2/c1-6-7-14-36(27-18-22-11-9-13-33-29(22)35-30(27)37)31(38)34-28-25(19(2)3)16-23(17-26(28)20(4)5)21-10-8-12-24(32)15-21/h8-13,15-20H,6-7,14H2,1-5H3,(H,34,38)(H,33,35,37).
What are the key properties of 1-butyl-3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?
1-butyl-3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea has a molecular weight of 514.65 g/mol, XLogP of 7.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea is sourced from PubChem (CID 67632219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).