1-[(4-bromophenyl)methyl]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea

C23H19BrN4O2 — CID 5279351

IUPAC1-[(4-bromophenyl)methyl]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea
SMILESO=C(NCc1ccc(Br)cc1)NC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C23H19BrN4O2/c24-17-12-10-15(11-13-17)14-25-23(30)28-21-22(29)26-19-9-5-4-8-18(19)20(27-21)16-6-2-1-3-7-16/h1-13,21H,14H2,(H,26,29)(H2,25,28,30)
InChIKeyUYCUTKJRVZDDLT-UHFFFAOYSA-N
MW463.34 g/mol
LogP4.06
Rot. Bonds4

About 1-[(4-bromophenyl)methyl]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea

1-[(4-bromophenyl)methyl]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea (PubChem CID 5279351) has the molecular formula C23H19BrN4O2 and a molecular weight of 463.34 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea
PubChem CID5279351
Molecular FormulaC23H19BrN4O2
Molecular Weight463.34 g/mol
Exact Mass462.07
IUPAC Name1-[(4-bromophenyl)methyl]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea
SMILESO=C(NCc1ccc(Br)cc1)NC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C23H19BrN4O2/c24-17-12-10-15(11-13-17)14-25-23(30)28-21-22(29)26-19-9-5-4-8-18(19)20(27-21)16-6-2-1-3-7-16/h1-13,21H,14H2,(H,26,29)(H2,25,28,30)
InChIKeyUYCUTKJRVZDDLT-UHFFFAOYSA-N
XLogP4.06
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.34
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea (CID 5279351) is 1-[(4-bromophenyl)methyl]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea is O=C(NCc1ccc(Br)cc1)NC1N=C(c2ccccc2)c2ccccc2NC1=O.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea?
The InChIKey is UYCUTKJRVZDDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN4O2/c24-17-12-10-15(11-13-17)14-25-23(30)28-21-22(29)26-19-9-5-4-8-18(19)20(27-21)16-6-2-1-3-7-16/h1-13,21H,14H2,(H,26,29)(H2,25,28,30).
What are the key properties of 1-[(4-bromophenyl)methyl]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea?
1-[(4-bromophenyl)methyl]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea has a molecular weight of 463.34 g/mol, XLogP of 4.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea is sourced from PubChem (CID 5279351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).