[2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-2-methoxyethyl] 2-(4-methoxyphenyl)acetate

C27H25ClN2O5 — CID 172681282

IUPAC[2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-2-methoxyethyl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(OC)N2C(=O)CN=C(c3ccccc3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C27H25ClN2O5/c1-33-21-11-8-18(9-12-21)14-26(32)35-17-25(34-2)30-23-13-10-20(28)15-22(23)27(29-16-24(30)31)19-6-4-3-5-7-19/h3-13,15,25H,14,16-17H2,1-2H3
InChIKeyAKWNEWLJRYTILN-UHFFFAOYSA-N
MW492.96 g/mol
LogP4.29
Rot. Bonds8

About [2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-2-methoxyethyl] 2-(4-methoxyphenyl)acetate

[2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-2-methoxyethyl] 2-(4-methoxyphenyl)acetate (PubChem CID 172681282) has the molecular formula C27H25ClN2O5 and a molecular weight of 492.96 g/mol. Its IUPAC name is [2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-2-methoxyethyl] 2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-2-methoxyethyl] 2-(4-methoxyphenyl)acetate
PubChem CID172681282
Molecular FormulaC27H25ClN2O5
Molecular Weight492.96 g/mol
Exact Mass492.15
IUPAC Name[2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-2-methoxyethyl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(OC)N2C(=O)CN=C(c3ccccc3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C27H25ClN2O5/c1-33-21-11-8-18(9-12-21)14-26(32)35-17-25(34-2)30-23-13-10-20(28)15-22(23)27(29-16-24(30)31)19-6-4-3-5-7-19/h3-13,15,25H,14,16-17H2,1-2H3
InChIKeyAKWNEWLJRYTILN-UHFFFAOYSA-N
XLogP4.29
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-chloro-5-phenyl-1-(1-phenylethyl)-3H-1,4-benzodiazepin-2-one
CID 5252241
7-chloro-1-(2-hydroxy-3-methoxypropyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 172750208
1-acetyl-7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 12570847
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2,2,2-trichloroethane-1,1-diol
CID 3084599
7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 623112
2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-chlorophenyl)butanamide
CID 20854347
2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)ethyl-trimethylazanium chloride
CID 175667528
7-methoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 58983041
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;N,N-dimethylacetamide
CID 70378031
7-chloro-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 50852055
7-chloro-1-(2-ethoxyethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 23018
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;fluorobenzene
CID 174861509

Frequently Asked Questions

What is the IUPAC name of [2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-2-methoxyethyl] 2-(4-methoxyphenyl)acetate?
The IUPAC name of [2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-2-methoxyethyl] 2-(4-methoxyphenyl)acetate (CID 172681282) is [2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-2-methoxyethyl] 2-(4-methoxyphenyl)acetate.
What is the SMILES notation for [2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-2-methoxyethyl] 2-(4-methoxyphenyl)acetate?
The canonical SMILES for [2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-2-methoxyethyl] 2-(4-methoxyphenyl)acetate is COc1ccc(CC(=O)OCC(OC)N2C(=O)CN=C(c3ccccc3)c3cc(Cl)ccc32)cc1.
What is the InChIKey of [2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-2-methoxyethyl] 2-(4-methoxyphenyl)acetate?
The InChIKey is AKWNEWLJRYTILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O5/c1-33-21-11-8-18(9-12-21)14-26(32)35-17-25(34-2)30-23-13-10-20(28)15-22(23)27(29-16-24(30)31)19-6-4-3-5-7-19/h3-13,15,25H,14,16-17H2,1-2H3.
What are the key properties of [2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-2-methoxyethyl] 2-(4-methoxyphenyl)acetate?
[2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-2-methoxyethyl] 2-(4-methoxyphenyl)acetate has a molecular weight of 492.96 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-2-methoxyethyl] 2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 172681282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).