7-chloro-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one

C26H20ClN3O2 — CID 4053468

IUPAC7-chloro-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCc1oc(-c2ccccc2)nc1CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C26H20ClN3O2/c1-17-22(29-26(32-17)19-10-6-3-7-11-19)16-30-23-13-12-20(27)14-21(23)25(28-15-24(30)31)18-8-4-2-5-9-18/h2-14H,15-16H2,1H3
InChIKeyQYMUCXZDOYKFRS-UHFFFAOYSA-N
MW441.92 g/mol
LogP5.69
Rot. Bonds4

About 7-chloro-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one

7-chloro-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 4053468) has the molecular formula C26H20ClN3O2 and a molecular weight of 441.92 g/mol. Its IUPAC name is 7-chloro-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID4053468
Molecular FormulaC26H20ClN3O2
Molecular Weight441.92 g/mol
Exact Mass441.12
IUPAC Name7-chloro-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCc1oc(-c2ccccc2)nc1CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C26H20ClN3O2/c1-17-22(29-26(32-17)19-10-6-3-7-11-19)16-30-23-13-12-20(27)14-21(23)25(28-15-24(30)31)18-8-4-2-5-9-18/h2-14H,15-16H2,1H3
InChIKeyQYMUCXZDOYKFRS-UHFFFAOYSA-N
XLogP5.69
TPSA58.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.92
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-chloro-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one with MolForge

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Related Compounds

7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 623112
7-chloro-1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(2-fluorophenyl)-3-methyl-3H-1,4-benzodiazepin-2-one
CID 20876409
7-chloro-5-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-1-prop-2-ynyl-3H-1,4-benzodiazepin-2-one
CID 76974323
2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)ethyl-trimethylazanium chloride
CID 175667528
7-chloro-5-(2-fluorophenyl)-1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-methyl-3H-1,4-benzodiazepin-2-one
CID 4681858
7-chloro-1-(2-ethoxyethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 23018
7-chloro-1-(cyclobutylmethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 154138660
7-chloro-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 50852055
7-chloro-5-(2-fluorophenyl)-3-methyl-1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-3H-1,4-benzodiazepin-2-one
CID 4681861
1-[(3-chlorophenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 15993697
1-acetyl-7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 12570847
7-chloro-5-phenyl-1-(1-phenylethyl)-3H-1,4-benzodiazepin-2-one
CID 5252241

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 4053468) is 7-chloro-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one is Cc1oc(-c2ccccc2)nc1CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 7-chloro-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is QYMUCXZDOYKFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O2/c1-17-22(29-26(32-17)19-10-6-3-7-11-19)16-30-23-13-12-20(27)14-21(23)25(28-15-24(30)31)18-8-4-2-5-9-18/h2-14H,15-16H2,1H3.
What are the key properties of 7-chloro-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
7-chloro-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 441.92 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 4053468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).