1-benzyl-3-(2-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea

C25H22FN3O2 — CID 1449305

IUPAC1-benzyl-3-(2-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
SMILESCc1ccc2cc(CN(Cc3ccccc3)C(=O)Nc3ccccc3F)c(=O)[nH]c2c1
InChIInChI=1S/C25H22FN3O2/c1-17-11-12-19-14-20(24(30)27-23(19)13-17)16-29(15-18-7-3-2-4-8-18)25(31)28-22-10-6-5-9-21(22)26/h2-14H,15-16H2,1H3,(H,27,30)(H,28,31)
InChIKeyCKMZSLVYLBOIFX-UHFFFAOYSA-N
MW415.47 g/mol
LogP5.21
Rot. Bonds5

About 1-benzyl-3-(2-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea

1-benzyl-3-(2-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea (PubChem CID 1449305) has the molecular formula C25H22FN3O2 and a molecular weight of 415.47 g/mol. Its IUPAC name is 1-benzyl-3-(2-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-(2-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
PubChem CID1449305
Molecular FormulaC25H22FN3O2
Molecular Weight415.47 g/mol
Exact Mass415.17
IUPAC Name1-benzyl-3-(2-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
SMILESCc1ccc2cc(CN(Cc3ccccc3)C(=O)Nc3ccccc3F)c(=O)[nH]c2c1
InChIInChI=1S/C25H22FN3O2/c1-17-11-12-19-14-20(24(30)27-23(19)13-17)16-29(15-18-7-3-2-4-8-18)25(31)28-22-10-6-5-9-21(22)26/h2-14H,15-16H2,1H3,(H,27,30)(H,28,31)
InChIKeyCKMZSLVYLBOIFX-UHFFFAOYSA-N
XLogP5.21
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.47
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-3-(2-methoxyphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1449303
1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1449331
3-(2-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ium-1-ylethyl)urea
CID 7141164
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)urea
CID 1462566
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-phenylethyl)urea
CID 1437319
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1449352
3-(2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1467501
1-benzyl-3-(2-chlorophenyl)-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1462521
1-[2-(diethylamino)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)urea
CID 3194513
1-benzyl-3-(3-chlorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1140358
N-benzyl-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]acetamide
CID 858516
1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3171320

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea?
The IUPAC name of 1-benzyl-3-(2-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea (CID 1449305) is 1-benzyl-3-(2-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea.
What is the SMILES notation for 1-benzyl-3-(2-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea?
The canonical SMILES for 1-benzyl-3-(2-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea is Cc1ccc2cc(CN(Cc3ccccc3)C(=O)Nc3ccccc3F)c(=O)[nH]c2c1.
What is the InChIKey of 1-benzyl-3-(2-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea?
The InChIKey is CKMZSLVYLBOIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2/c1-17-11-12-19-14-20(24(30)27-23(19)13-17)16-29(15-18-7-3-2-4-8-18)25(31)28-22-10-6-5-9-21(22)26/h2-14H,15-16H2,1H3,(H,27,30)(H,28,31).
What are the key properties of 1-benzyl-3-(2-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea?
1-benzyl-3-(2-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea has a molecular weight of 415.47 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea is sourced from PubChem (CID 1449305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).