1-[3-[2-bromo-4-fluoro-5-(phenylcarbamoylamino)phenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-1-methyl-3-phenylurea

C31H26BrFN6O3 — CID 156534386

IUPAC1-[3-[2-bromo-4-fluoro-5-(phenylcarbamoylamino)phenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-1-methyl-3-phenylurea
SMILESCCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(N(C)C(=O)Nc3ccccc3)cc21
InChIInChI=1S/C31H26BrFN6O3/c1-3-39-27-17-28(38(2)31(42)36-21-12-8-5-9-13-21)34-18-19(27)14-23(29(39)40)22-15-26(25(33)16-24(22)32)37-30(41)35-20-10-6-4-7-11-20/h4-18H,3H2,1-2H3,(H,36,42)(H2,35,37,41)
InChIKeyJTZBJLLWWIGAPL-UHFFFAOYSA-N
MW629.49 g/mol
LogP7.30
Rot. Bonds6

About 1-[3-[2-bromo-4-fluoro-5-(phenylcarbamoylamino)phenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-1-methyl-3-phenylurea

1-[3-[2-bromo-4-fluoro-5-(phenylcarbamoylamino)phenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-1-methyl-3-phenylurea (PubChem CID 156534386) has the molecular formula C31H26BrFN6O3 and a molecular weight of 629.49 g/mol. Its IUPAC name is 1-[3-[2-bromo-4-fluoro-5-(phenylcarbamoylamino)phenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-1-methyl-3-phenylurea.

Molecular Properties

Compound Name1-[3-[2-bromo-4-fluoro-5-(phenylcarbamoylamino)phenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-1-methyl-3-phenylurea
PubChem CID156534386
Molecular FormulaC31H26BrFN6O3
Molecular Weight629.49 g/mol
Exact Mass628.12
IUPAC Name1-[3-[2-bromo-4-fluoro-5-(phenylcarbamoylamino)phenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-1-methyl-3-phenylurea
SMILESCCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(N(C)C(=O)Nc3ccccc3)cc21
InChIInChI=1S/C31H26BrFN6O3/c1-3-39-27-17-28(38(2)31(42)36-21-12-8-5-9-13-21)34-18-19(27)14-23(29(39)40)22-15-26(25(33)16-24(22)32)37-30(41)35-20-10-6-4-7-11-20/h4-18H,3H2,1-2H3,(H,36,42)(H2,35,37,41)
InChIKeyJTZBJLLWWIGAPL-UHFFFAOYSA-N
XLogP7.30
TPSA108.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.49
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-bromo-4-fluoro-5-(phenylcarbamoylamino)phenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-1-methyl-3-phenylurea?
The IUPAC name of 1-[3-[2-bromo-4-fluoro-5-(phenylcarbamoylamino)phenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-1-methyl-3-phenylurea (CID 156534386) is 1-[3-[2-bromo-4-fluoro-5-(phenylcarbamoylamino)phenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-1-methyl-3-phenylurea.
What is the SMILES notation for 1-[3-[2-bromo-4-fluoro-5-(phenylcarbamoylamino)phenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-1-methyl-3-phenylurea?
The canonical SMILES for 1-[3-[2-bromo-4-fluoro-5-(phenylcarbamoylamino)phenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-1-methyl-3-phenylurea is CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(N(C)C(=O)Nc3ccccc3)cc21.
What is the InChIKey of 1-[3-[2-bromo-4-fluoro-5-(phenylcarbamoylamino)phenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-1-methyl-3-phenylurea?
The InChIKey is JTZBJLLWWIGAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BrFN6O3/c1-3-39-27-17-28(38(2)31(42)36-21-12-8-5-9-13-21)34-18-19(27)14-23(29(39)40)22-15-26(25(33)16-24(22)32)37-30(41)35-20-10-6-4-7-11-20/h4-18H,3H2,1-2H3,(H,36,42)(H2,35,37,41).
What are the key properties of 1-[3-[2-bromo-4-fluoro-5-(phenylcarbamoylamino)phenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-1-methyl-3-phenylurea?
1-[3-[2-bromo-4-fluoro-5-(phenylcarbamoylamino)phenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-1-methyl-3-phenylurea has a molecular weight of 629.49 g/mol, XLogP of 7.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-bromo-4-fluoro-5-(phenylcarbamoylamino)phenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-1-methyl-3-phenylurea is sourced from PubChem (CID 156534386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).