1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)urea

C25H23FN4O4 — CID 1437364

IUPAC1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)urea
SMILESCOc1cc2cc(CN(Cc3cccnc3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C25H23FN4O4/c1-33-22-11-17-10-18(24(31)29-21(17)12-23(22)34-2)15-30(14-16-4-3-9-27-13-16)25(32)28-20-7-5-19(26)6-8-20/h3-13H,14-15H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyPGGFZYIKZZYKGD-UHFFFAOYSA-N
MW462.48 g/mol
LogP4.31
Rot. Bonds7

About 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)urea

1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)urea (PubChem CID 1437364) has the molecular formula C25H23FN4O4 and a molecular weight of 462.48 g/mol. Its IUPAC name is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)urea
PubChem CID1437364
Molecular FormulaC25H23FN4O4
Molecular Weight462.48 g/mol
Exact Mass462.17
IUPAC Name1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)urea
SMILESCOc1cc2cc(CN(Cc3cccnc3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C25H23FN4O4/c1-33-22-11-17-10-18(24(31)29-21(17)12-23(22)34-2)15-30(14-16-4-3-9-27-13-16)25(32)28-20-7-5-19(26)6-8-20/h3-13H,14-15H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyPGGFZYIKZZYKGD-UHFFFAOYSA-N
XLogP4.31
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)urea (CID 1437364) is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)urea is COc1cc2cc(CN(Cc3cccnc3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2cc1OC.
What is the InChIKey of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)urea?
The InChIKey is PGGFZYIKZZYKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O4/c1-33-22-11-17-10-18(24(31)29-21(17)12-23(22)34-2)15-30(14-16-4-3-9-27-13-16)25(32)28-20-7-5-19(26)6-8-20/h3-13H,14-15H2,1-2H3,(H,28,32)(H,29,31).
What are the key properties of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)urea?
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)urea has a molecular weight of 462.48 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 1437364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).