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

C25H23FN4O4 — CID 1437367

IUPAC1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)urea
SMILESCOc1cc2cc(CN(Cc3cccnc3)C(=O)Nc3ccccc3F)c(=O)[nH]c2cc1OC
InChIInChI=1S/C25H23FN4O4/c1-33-22-11-17-10-18(24(31)28-21(17)12-23(22)34-2)15-30(14-16-6-5-9-27-13-16)25(32)29-20-8-4-3-7-19(20)26/h3-13H,14-15H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyQDFOWBNWNFUGNL-UHFFFAOYSA-N
MW462.48 g/mol
LogP4.31
Rot. Bonds7

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

1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)urea (PubChem CID 1437367) 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-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)urea
PubChem CID1437367
Molecular FormulaC25H23FN4O4
Molecular Weight462.48 g/mol
Exact Mass462.17
IUPAC Name1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)urea
SMILESCOc1cc2cc(CN(Cc3cccnc3)C(=O)Nc3ccccc3F)c(=O)[nH]c2cc1OC
InChIInChI=1S/C25H23FN4O4/c1-33-22-11-17-10-18(24(31)28-21(17)12-23(22)34-2)15-30(14-16-6-5-9-27-13-16)25(32)29-20-8-4-3-7-19(20)26/h3-13H,14-15H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyQDFOWBNWNFUGNL-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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Related Compounds

CID 71576419
CID 71576419
CID 23652906
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CID 56604907
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CID 11778521
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CID 11858027
CID 11858027
CID 9953325
CID 9953325
CID 11247801
CID 11247801
CID 11270447
CID 11270447
CID 11270888
CID 11270888
CID 11292923
CID 11292923
CID 11305057
CID 11305057
CID 11317348
CID 11317348

Frequently Asked Questions

What is the IUPAC name of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)urea (CID 1437367) is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)urea is COc1cc2cc(CN(Cc3cccnc3)C(=O)Nc3ccccc3F)c(=O)[nH]c2cc1OC.
What is the InChIKey of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)urea?
The InChIKey is QDFOWBNWNFUGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O4/c1-33-22-11-17-10-18(24(31)28-21(17)12-23(22)34-2)15-30(14-16-6-5-9-27-13-16)25(32)29-20-8-4-3-7-19(20)26/h3-13H,14-15H2,1-2H3,(H,28,31)(H,29,32).
What are the key properties of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)urea?
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-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-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 1437367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).