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

C19H19FN4O2 — CID 3058275

IUPAC3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2C
InChIInChI=1S/C19H19FN4O2/c1-23(2)19(26)22-12-8-9-16-14(10-12)18(21-11-17(25)24(16)3)13-6-4-5-7-15(13)20/h4-10H,11H2,1-3H3,(H,22,26)
InChIKeyALKJPRPFCJHMSU-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.73
Rot. Bonds2

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

3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-1,1-dimethylurea (PubChem CID 3058275) has the molecular formula C19H19FN4O2 and a molecular weight of 354.39 g/mol. Its IUPAC name is 3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-1,1-dimethylurea
PubChem CID3058275
Molecular FormulaC19H19FN4O2
Molecular Weight354.39 g/mol
Exact Mass354.15
IUPAC Name3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2C
InChIInChI=1S/C19H19FN4O2/c1-23(2)19(26)22-12-8-9-16-14(10-12)18(21-11-17(25)24(16)3)13-6-4-5-7-15(13)20/h4-10H,11H2,1-3H3,(H,22,26)
InChIKeyALKJPRPFCJHMSU-UHFFFAOYSA-N
XLogP2.73
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-1,1-dimethylurea?
The IUPAC name of 3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-1,1-dimethylurea (CID 3058275) is 3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-1,1-dimethylurea is CN(C)C(=O)Nc1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2C.
What is the InChIKey of 3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-1,1-dimethylurea?
The InChIKey is ALKJPRPFCJHMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2/c1-23(2)19(26)22-12-8-9-16-14(10-12)18(21-11-17(25)24(16)3)13-6-4-5-7-15(13)20/h4-10H,11H2,1-3H3,(H,22,26).
What are the key properties of 3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-1,1-dimethylurea?
3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-1,1-dimethylurea has a molecular weight of 354.39 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-1,1-dimethylurea is sourced from PubChem (CID 3058275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).