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

C21H23FN4O2 — CID 3058283

IUPAC1-tert-butyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea
SMILESCN1C(=O)CN=C(c2ccccc2F)c2cc(NC(=O)NC(C)(C)C)ccc21
InChIInChI=1S/C21H23FN4O2/c1-21(2,3)25-20(28)24-13-9-10-17-15(11-13)19(23-12-18(27)26(17)4)14-7-5-6-8-16(14)22/h5-11H,12H2,1-4H3,(H2,24,25,28)
InChIKeyQSYQGCPZKJEXGY-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.56
Rot. Bonds2

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

1-tert-butyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea (PubChem CID 3058283) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-tert-butyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea
PubChem CID3058283
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name1-tert-butyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea
SMILESCN1C(=O)CN=C(c2ccccc2F)c2cc(NC(=O)NC(C)(C)C)ccc21
InChIInChI=1S/C21H23FN4O2/c1-21(2,3)25-20(28)24-13-9-10-17-15(11-13)19(23-12-18(27)26(17)4)14-7-5-6-8-16(14)22/h5-11H,12H2,1-4H3,(H2,24,25,28)
InChIKeyQSYQGCPZKJEXGY-UHFFFAOYSA-N
XLogP3.56
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-tert-butyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea with MolForge

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Related Compounds

Flunitrazepam
CID 3380
L 365260
CID 5311201
7-Aminoflunitrazepam
CID 92294
1-(2-fluorophenyl)-3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea
CID 5279172
Norflunitrazepam
CID 520217
7-Aminonitrazepam
CID 78641
1-((R)-5-Cyclohexyl-1-methyl-2-oxo-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-3-m-tolyl-urea
CID 9953071
Compound E
CID 11306390
7-Acetamidonitrazepam
CID 96190
7-Aminonimetazepam
CID 23275339
2-(((3,5-difluorophenyl)acetyl)amino)-N-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl)propanamide
CID 22312320
CID 104929
CID 104929

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea?
The IUPAC name of 1-tert-butyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea (CID 3058283) is 1-tert-butyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea is CN1C(=O)CN=C(c2ccccc2F)c2cc(NC(=O)NC(C)(C)C)ccc21.
What is the InChIKey of 1-tert-butyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea?
The InChIKey is QSYQGCPZKJEXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-21(2,3)25-20(28)24-13-9-10-17-15(11-13)19(23-12-18(27)26(17)4)14-7-5-6-8-16(14)22/h5-11H,12H2,1-4H3,(H2,24,25,28).
What are the key properties of 1-tert-butyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea?
1-tert-butyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea has a molecular weight of 382.44 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea is sourced from PubChem (CID 3058283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).