1-benzyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea

C24H21FN4O2 — CID 3058265

IUPAC1-benzyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea
SMILESCN1C(=O)CN=C(c2ccccc2F)c2cc(NC(=O)NCc3ccccc3)ccc21
InChIInChI=1S/C24H21FN4O2/c1-29-21-12-11-17(28-24(31)27-14-16-7-3-2-4-8-16)13-19(21)23(26-15-22(29)30)18-9-5-6-10-20(18)25/h2-13H,14-15H2,1H3,(H2,27,28,31)
InChIKeyOWRZPLLCJUFOTF-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.96
Rot. Bonds4

About 1-benzyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea

1-benzyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea (PubChem CID 3058265) has the molecular formula C24H21FN4O2 and a molecular weight of 416.46 g/mol. Its IUPAC name is 1-benzyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea
PubChem CID3058265
Molecular FormulaC24H21FN4O2
Molecular Weight416.46 g/mol
Exact Mass416.16
IUPAC Name1-benzyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea
SMILESCN1C(=O)CN=C(c2ccccc2F)c2cc(NC(=O)NCc3ccccc3)ccc21
InChIInChI=1S/C24H21FN4O2/c1-29-21-12-11-17(28-24(31)27-14-16-7-3-2-4-8-16)13-19(21)23(26-15-22(29)30)18-9-5-6-10-20(18)25/h2-13H,14-15H2,1H3,(H2,27,28,31)
InChIKeyOWRZPLLCJUFOTF-UHFFFAOYSA-N
XLogP3.96
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 ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-(1-hydroxypropan-2-yl)urea
CID 3058269
2-(aziridin-1-yl)-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]acetamide
CID 154414434
1-[4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]-3-(pyridin-2-ylmethyl)urea
CID 163768668
2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(3-ethylphenyl)acetamide
CID 3637319
2-amino-N-[5-(2-fluorophenyl)-1,3,3-trimethyl-2-oxo-1,4-benzodiazepin-7-yl]-2-methylpropanamide
CID 20506149
4-[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethylamino]-4-oxobutanoic acid
CID 21024978
3-amino-N-[5-(2-fluorophenyl)-1,3,3-trimethyl-2-oxo-1,4-benzodiazepin-7-yl]-2-methylpropanamide
CID 57010678
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;fluorobenzene
CID 174861509
1-benzyl-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
CID 108872101
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;N,N-dimethylacetamide
CID 70378031
7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one;methyl propanoate
CID 142028881
1-[(4-fluorophenyl)methyl]-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea
CID 30377298

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea?
The IUPAC name of 1-benzyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea (CID 3058265) is 1-benzyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea.
What is the SMILES notation for 1-benzyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea?
The canonical SMILES for 1-benzyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea is CN1C(=O)CN=C(c2ccccc2F)c2cc(NC(=O)NCc3ccccc3)ccc21.
What is the InChIKey of 1-benzyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea?
The InChIKey is OWRZPLLCJUFOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2/c1-29-21-12-11-17(28-24(31)27-14-16-7-3-2-4-8-16)13-19(21)23(26-15-22(29)30)18-9-5-6-10-20(18)25/h2-13H,14-15H2,1H3,(H2,27,28,31).
What are the key properties of 1-benzyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea?
1-benzyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea has a molecular weight of 416.46 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea is sourced from PubChem (CID 3058265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).