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

C31H28BrFN6O3 — CID 170359623

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

1-[3-[2-bromo-4-fluoro-5-(phenylcarbamoylamino)phenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-3-cyclohexa-1,5-dien-1-yl-1-methylurea (PubChem CID 170359623) has the molecular formula C31H28BrFN6O3 and a molecular weight of 631.51 g/mol. Its IUPAC name is 1-[3-[2-bromo-4-fluoro-5-(phenylcarbamoylamino)phenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-3-cyclohexa-1,5-dien-1-yl-1-methylurea.

Molecular Properties

• Compound Name: 1-[3-[2-bromo-4-fluoro-5-(phenylcarbamoylamino)phenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-3-cyclohexa-1,5-dien-1-yl-1-methylurea
• PubChem CID: 170359623
• Molecular Formula: C31H28BrFN6O3
• Molecular Weight: 631.51 g/mol
• Exact Mass: 630.14
• IUPAC Name: 1-[3-[2-bromo-4-fluoro-5-(phenylcarbamoylamino)phenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-3-cyclohexa-1,5-dien-1-yl-1-methylurea
• SMILES: CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(N(C)C(=O)NC3=CCCC=C3)cc21
• InChI: InChI=1S/C31H28BrFN6O3/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/h4,6-8,10-18H,3,5,9H2,1-2H3,(H,36,42)(H2,35,37,41)
• InChIKey: KQURKWQEAZDHHA-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 108.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.51
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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]-3-cyclohexa-1,5-dien-1-yl-1-methylurea?

The IUPAC name of 1-[3-[2-bromo-4-fluoro-5-(phenylcarbamoylamino)phenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-3-cyclohexa-1,5-dien-1-yl-1-methylurea (CID 170359623) is 1-[3-[2-bromo-4-fluoro-5-(phenylcarbamoylamino)phenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-3-cyclohexa-1,5-dien-1-yl-1-methylurea.

What is the SMILES notation for 1-[3-[2-bromo-4-fluoro-5-(phenylcarbamoylamino)phenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-3-cyclohexa-1,5-dien-1-yl-1-methylurea?

The canonical SMILES for 1-[3-[2-bromo-4-fluoro-5-(phenylcarbamoylamino)phenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-3-cyclohexa-1,5-dien-1-yl-1-methylurea is CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(N(C)C(=O)NC3=CCCC=C3)cc21.

What is the InChIKey of 1-[3-[2-bromo-4-fluoro-5-(phenylcarbamoylamino)phenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-3-cyclohexa-1,5-dien-1-yl-1-methylurea?

The InChIKey is KQURKWQEAZDHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28BrFN6O3/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/h4,6-8,10-18H,3,5,9H2,1-2H3,(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]-3-cyclohexa-1,5-dien-1-yl-1-methylurea?

1-[3-[2-bromo-4-fluoro-5-(phenylcarbamoylamino)phenyl]-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-3-cyclohexa-1,5-dien-1-yl-1-methylurea has a molecular weight of 631.51 g/mol, XLogP of 7.01, 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]-3-cyclohexa-1,5-dien-1-yl-1-methylurea is sourced from PubChem (CID 170359623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).