1-[5-(7-amino-1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-bromo-4-fluorophenyl]-3-phenylurea

C23H19BrFN5O2 — CID 140697423

IUPAC1-[5-(7-amino-1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-bromo-4-fluorophenyl]-3-phenylurea
SMILESCCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(Br)cc2F)cc2cnc(N)cc21
InChIInChI=1S/C23H19BrFN5O2/c1-2-30-20-11-21(26)27-12-13(20)8-16(22(30)31)15-9-19(17(24)10-18(15)25)29-23(32)28-14-6-4-3-5-7-14/h3-12H,2H2,1H3,(H2,26,27)(H2,28,29,32)
InChIKeyVBTKMIXSHOWGJL-UHFFFAOYSA-N
MW496.34 g/mol
LogP5.21
Rot. Bonds4

About 1-[5-(7-amino-1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-bromo-4-fluorophenyl]-3-phenylurea

1-[5-(7-amino-1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-bromo-4-fluorophenyl]-3-phenylurea (PubChem CID 140697423) has the molecular formula C23H19BrFN5O2 and a molecular weight of 496.34 g/mol. Its IUPAC name is 1-[5-(7-amino-1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-bromo-4-fluorophenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[5-(7-amino-1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-bromo-4-fluorophenyl]-3-phenylurea
PubChem CID140697423
Molecular FormulaC23H19BrFN5O2
Molecular Weight496.34 g/mol
Exact Mass495.07
IUPAC Name1-[5-(7-amino-1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-bromo-4-fluorophenyl]-3-phenylurea
SMILESCCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(Br)cc2F)cc2cnc(N)cc21
InChIInChI=1S/C23H19BrFN5O2/c1-2-30-20-11-21(26)27-12-13(20)8-16(22(30)31)15-9-19(17(24)10-18(15)25)29-23(32)28-14-6-4-3-5-7-14/h3-12H,2H2,1H3,(H2,26,27)(H2,28,29,32)
InChIKeyVBTKMIXSHOWGJL-UHFFFAOYSA-N
XLogP5.21
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.34
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(7-amino-1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-bromo-4-fluorophenyl]-3-phenylurea?
The IUPAC name of 1-[5-(7-amino-1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-bromo-4-fluorophenyl]-3-phenylurea (CID 140697423) is 1-[5-(7-amino-1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-bromo-4-fluorophenyl]-3-phenylurea.
What is the SMILES notation for 1-[5-(7-amino-1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-bromo-4-fluorophenyl]-3-phenylurea?
The canonical SMILES for 1-[5-(7-amino-1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-bromo-4-fluorophenyl]-3-phenylurea is CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(Br)cc2F)cc2cnc(N)cc21.
What is the InChIKey of 1-[5-(7-amino-1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-bromo-4-fluorophenyl]-3-phenylurea?
The InChIKey is VBTKMIXSHOWGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrFN5O2/c1-2-30-20-11-21(26)27-12-13(20)8-16(22(30)31)15-9-19(17(24)10-18(15)25)29-23(32)28-14-6-4-3-5-7-14/h3-12H,2H2,1H3,(H2,26,27)(H2,28,29,32).
What are the key properties of 1-[5-(7-amino-1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-bromo-4-fluorophenyl]-3-phenylurea?
1-[5-(7-amino-1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-bromo-4-fluorophenyl]-3-phenylurea has a molecular weight of 496.34 g/mol, XLogP of 5.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(7-amino-1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-bromo-4-fluorophenyl]-3-phenylurea is sourced from PubChem (CID 140697423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).