7-chloro-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-2-one

C23H17ClN2O2 — CID 50852055

IUPAC7-chloro-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESO=C(CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21)c1ccccc1
InChIInChI=1S/C23H17ClN2O2/c24-18-11-12-20-19(13-18)23(17-9-5-2-6-10-17)25-14-22(28)26(20)15-21(27)16-7-3-1-4-8-16/h1-13H,14-15H2
InChIKeyMJQJYQJOIICOMK-UHFFFAOYSA-N
MW388.85 g/mol
LogP4.41
Rot. Bonds4

About 7-chloro-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-2-one

7-chloro-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 50852055) has the molecular formula C23H17ClN2O2 and a molecular weight of 388.85 g/mol. Its IUPAC name is 7-chloro-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID50852055
Molecular FormulaC23H17ClN2O2
Molecular Weight388.85 g/mol
Exact Mass388.10
IUPAC Name7-chloro-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESO=C(CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21)c1ccccc1
InChIInChI=1S/C23H17ClN2O2/c24-18-11-12-20-19(13-18)23(17-9-5-2-6-10-17)25-14-22(28)26(20)15-21(27)16-7-3-1-4-8-16/h1-13H,14-15H2
InChIKeyMJQJYQJOIICOMK-UHFFFAOYSA-N
XLogP4.41
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 623112
7-chloro-5-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-1-prop-2-ynyl-3H-1,4-benzodiazepin-2-one
CID 76974323
7-chloro-1-(cyclobutylmethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 154138660
2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)ethyl-trimethylazanium chloride
CID 175667528
7-chloro-5-phenyl-1-(2-piperidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one
CID 13997
1-acetyl-7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 12570847
1-[2-(4-methoxyphenyl)-2-oxoethyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 19432598
7-chloro-1-(2-ethoxyethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 23018
7-chloro-1-(2-hydroxy-3-methoxypropyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 172750208
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;N,N-dimethylacetamide
CID 70378031
7-chloro-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 4053468
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2,2,2-trichloroethane-1,1-diol
CID 3084599

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 50852055) is 7-chloro-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-2-one is O=C(CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21)c1ccccc1.
What is the InChIKey of 7-chloro-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is MJQJYQJOIICOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O2/c24-18-11-12-20-19(13-18)23(17-9-5-2-6-10-17)25-14-22(28)26(20)15-21(27)16-7-3-1-4-8-16/h1-13H,14-15H2.
What are the key properties of 7-chloro-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
7-chloro-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 388.85 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 50852055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).