1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea

C25H29FN4O3 — CID 654681

IUPAC1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea
SMILESCc1cc2cc(CN(CCN3CCOCC3)C(=O)Nc3ccccc3F)c(=O)[nH]c2cc1C
InChIInChI=1S/C25H29FN4O3/c1-17-13-19-15-20(24(31)27-23(19)14-18(17)2)16-30(8-7-29-9-11-33-12-10-29)25(32)28-22-6-4-3-5-21(22)26/h3-6,13-15H,7-12,16H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyQRCPOOYWBJWKSY-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.65
Rot. Bonds6

About 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea

1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea (PubChem CID 654681) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea
PubChem CID654681
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea
SMILESCc1cc2cc(CN(CCN3CCOCC3)C(=O)Nc3ccccc3F)c(=O)[nH]c2cc1C
InChIInChI=1S/C25H29FN4O3/c1-17-13-19-15-20(24(31)27-23(19)14-18(17)2)16-30(8-7-29-9-11-33-12-10-29)25(32)28-22-6-4-3-5-21(22)26/h3-6,13-15H,7-12,16H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyQRCPOOYWBJWKSY-UHFFFAOYSA-N
XLogP3.65
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea (CID 654681) is 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea is Cc1cc2cc(CN(CCN3CCOCC3)C(=O)Nc3ccccc3F)c(=O)[nH]c2cc1C.
What is the InChIKey of 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea?
The InChIKey is QRCPOOYWBJWKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-17-13-19-15-20(24(31)27-23(19)14-18(17)2)16-30(8-7-29-9-11-33-12-10-29)25(32)28-22-6-4-3-5-21(22)26/h3-6,13-15H,7-12,16H2,1-2H3,(H,27,31)(H,28,32).
What are the key properties of 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea?
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 452.53 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 654681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).