(7-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) acetate

C17H13BrN2O3 — CID 627336

IUPAC(7-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) acetate
SMILESCC(=O)OC1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O
InChIInChI=1S/C17H13BrN2O3/c1-10(21)23-17-16(22)19-14-8-7-12(18)9-13(14)15(20-17)11-5-3-2-4-6-11/h2-9,17H,1H3,(H,19,22)
InChIKeyFZOVXUXVQRFROW-UHFFFAOYSA-N
MW373.21 g/mol
LogP3.13
Rot. Bonds2

About (7-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) acetate

(7-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) acetate (PubChem CID 627336) has the molecular formula C17H13BrN2O3 and a molecular weight of 373.21 g/mol. Its IUPAC name is (7-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) acetate.

Molecular Properties

Compound Name(7-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) acetate
PubChem CID627336
Molecular FormulaC17H13BrN2O3
Molecular Weight373.21 g/mol
Exact Mass372.01
IUPAC Name(7-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) acetate
SMILESCC(=O)OC1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O
InChIInChI=1S/C17H13BrN2O3/c1-10(21)23-17-16(22)19-14-8-7-12(18)9-13(14)15(20-17)11-5-3-2-4-6-11/h2-9,17H,1H3,(H,19,22)
InChIKeyFZOVXUXVQRFROW-UHFFFAOYSA-N
XLogP3.13
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

7-Bromo-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
CID 12947024
1-(7-Bromo-5-(2-chlorophenyl)-2,3-dihydro-2-oxo-1H-1,4-benzodiazepin-3-yl) butanedioate
CID 629281
7-bromo-5-phenyl-1,2-dihydro-2H-1,4-benzodiazepin-2-one
CID 76167
7-Bromo-5-(3-bromophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
CID 633837
7-Bromo-5-(2-chlorophenyl)-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-3-yl acetate
CID 630731
7-Bromo-3-methyl-5-phenyl-1,3-dihydro-benzo[e][1,4]diazepin-2-one
CID 625577
7-Bromo-3-hydroxy-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one
CID 627325
Acetic acid 7-bromo-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl ester
CID 629081
7-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl acetate
CID 3763028
rac-7-bromo-5-(2-chlorophenyl)-3-ethoxy-1H-benzo[e][1,4]diazepin-2(3H)-one
CID 5089026
(3S)-7-bromo-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 57938606
7-Bromo-5-p-tolyl-1,3-dihydro-benzo[e][1,4]diazepin-2-one
CID 781348

Frequently Asked Questions

What is the IUPAC name of (7-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) acetate?
The IUPAC name of (7-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) acetate (CID 627336) is (7-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) acetate.
What is the SMILES notation for (7-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) acetate?
The canonical SMILES for (7-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) acetate is CC(=O)OC1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O.
What is the InChIKey of (7-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) acetate?
The InChIKey is FZOVXUXVQRFROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O3/c1-10(21)23-17-16(22)19-14-8-7-12(18)9-13(14)15(20-17)11-5-3-2-4-6-11/h2-9,17H,1H3,(H,19,22).
What are the key properties of (7-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) acetate?
(7-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) acetate has a molecular weight of 373.21 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) acetate is sourced from PubChem (CID 627336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).