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

C31H35FN4O2 — CID 67632220

IUPAC1-butyl-3-[2,6-di(propan-2-yl)phenyl]-1-[4-(3-fluorophenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]urea
SMILESCCCCN(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1c(-c2cccc(F)c2)c2cccnc2[nH]c1=O
InChIInChI=1S/C31H35FN4O2/c1-6-7-17-36(31(38)34-27-23(19(2)3)13-9-14-24(27)20(4)5)28-26(21-11-8-12-22(32)18-21)25-15-10-16-33-29(25)35-30(28)37/h8-16,18-20H,6-7,17H2,1-5H3,(H,34,38)(H,33,35,37)
InChIKeyQRJBNEFECCBOCA-UHFFFAOYSA-N
MW514.65 g/mol
LogP7.81
Rot. Bonds8

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

1-butyl-3-[2,6-di(propan-2-yl)phenyl]-1-[4-(3-fluorophenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]urea (PubChem CID 67632220) has the molecular formula C31H35FN4O2 and a molecular weight of 514.65 g/mol. Its IUPAC name is 1-butyl-3-[2,6-di(propan-2-yl)phenyl]-1-[4-(3-fluorophenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]urea.

Molecular Properties

Compound Name1-butyl-3-[2,6-di(propan-2-yl)phenyl]-1-[4-(3-fluorophenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]urea
PubChem CID67632220
Molecular FormulaC31H35FN4O2
Molecular Weight514.65 g/mol
Exact Mass514.27
IUPAC Name1-butyl-3-[2,6-di(propan-2-yl)phenyl]-1-[4-(3-fluorophenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]urea
SMILESCCCCN(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1c(-c2cccc(F)c2)c2cccnc2[nH]c1=O
InChIInChI=1S/C31H35FN4O2/c1-6-7-17-36(31(38)34-27-23(19(2)3)13-9-14-24(27)20(4)5)28-26(21-11-8-12-22(32)18-21)25-15-10-16-33-29(25)35-30(28)37/h8-16,18-20H,6-7,17H2,1-5H3,(H,34,38)(H,33,35,37)
InChIKeyQRJBNEFECCBOCA-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-[2,6-di(propan-2-yl)phenyl]-1-[4-(3-fluorophenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]urea?
The IUPAC name of 1-butyl-3-[2,6-di(propan-2-yl)phenyl]-1-[4-(3-fluorophenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]urea (CID 67632220) is 1-butyl-3-[2,6-di(propan-2-yl)phenyl]-1-[4-(3-fluorophenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]urea.
What is the SMILES notation for 1-butyl-3-[2,6-di(propan-2-yl)phenyl]-1-[4-(3-fluorophenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]urea?
The canonical SMILES for 1-butyl-3-[2,6-di(propan-2-yl)phenyl]-1-[4-(3-fluorophenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]urea is CCCCN(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1c(-c2cccc(F)c2)c2cccnc2[nH]c1=O.
What is the InChIKey of 1-butyl-3-[2,6-di(propan-2-yl)phenyl]-1-[4-(3-fluorophenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]urea?
The InChIKey is QRJBNEFECCBOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O2/c1-6-7-17-36(31(38)34-27-23(19(2)3)13-9-14-24(27)20(4)5)28-26(21-11-8-12-22(32)18-21)25-15-10-16-33-29(25)35-30(28)37/h8-16,18-20H,6-7,17H2,1-5H3,(H,34,38)(H,33,35,37).
What are the key properties of 1-butyl-3-[2,6-di(propan-2-yl)phenyl]-1-[4-(3-fluorophenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]urea?
1-butyl-3-[2,6-di(propan-2-yl)phenyl]-1-[4-(3-fluorophenyl)-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-[2,6-di(propan-2-yl)phenyl]-1-[4-(3-fluorophenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]urea is sourced from PubChem (CID 67632220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).