1-[(2-fluorophenyl)methyl]-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea

C24H21FN4O2 — CID 97303517

IUPAC1-[(2-fluorophenyl)methyl]-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCN1C(=O)[C@@H](NC(=O)NCc2ccccc2F)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C24H21FN4O2/c1-29-20-14-8-6-12-18(20)21(16-9-3-2-4-10-16)27-22(23(29)30)28-24(31)26-15-17-11-5-7-13-19(17)25/h2-14,22H,15H2,1H3,(H2,26,28,31)/t22-/m1/s1
InChIKeyKJGAHFXFSVGGDQ-JOCHJYFZSA-N
MW416.46 g/mol
LogP3.46
Rot. Bonds4

About 1-[(2-fluorophenyl)methyl]-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea

1-[(2-fluorophenyl)methyl]-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (PubChem CID 97303517) has the molecular formula C24H21FN4O2 and a molecular weight of 416.46 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
PubChem CID97303517
Molecular FormulaC24H21FN4O2
Molecular Weight416.46 g/mol
Exact Mass416.16
IUPAC Name1-[(2-fluorophenyl)methyl]-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCN1C(=O)[C@@H](NC(=O)NCc2ccccc2F)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C24H21FN4O2/c1-29-20-14-8-6-12-18(20)21(16-9-3-2-4-10-16)27-22(23(29)30)28-24(31)26-15-17-11-5-7-13-19(17)25/h2-14,22H,15H2,1H3,(H2,26,28,31)/t22-/m1/s1
InChIKeyKJGAHFXFSVGGDQ-JOCHJYFZSA-N
XLogP3.46
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2-fluorophenyl)methyl]-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea with MolForge

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Related Compounds

1-(2-fluorophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 93113787
1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-phenylphenyl)urea
CID 59714426
(2S)-2-[(2,6-difluorophenyl)carbamoylamino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide
CID 86758989
(2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 10051253
1-(2-bromophenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 75176498
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide
CID 10499323
1-(4-ethylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 75176508
(2R)-2-methyl-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]butanediamide
CID 59303490
2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide
CID 91530331
1-(4-chloro-2-methylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea
CID 154812394
1-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 75176500
4-chloro-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide
CID 14208244

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (CID 97303517) is 1-[(2-fluorophenyl)methyl]-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is CN1C(=O)[C@@H](NC(=O)NCc2ccccc2F)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The InChIKey is KJGAHFXFSVGGDQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H21FN4O2/c1-29-20-14-8-6-12-18(20)21(16-9-3-2-4-10-16)27-22(23(29)30)28-24(31)26-15-17-11-5-7-13-19(17)25/h2-14,22H,15H2,1H3,(H2,26,28,31)/t22-/m1/s1.
What are the key properties of 1-[(2-fluorophenyl)methyl]-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
1-[(2-fluorophenyl)methyl]-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea has a molecular weight of 416.46 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is sourced from PubChem (CID 97303517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).