3-[(3,4-dichlorophenyl)methyl]-1-ethyl-7,8-dimethoxy-5-phenyl-3H-1,4-benzodiazepin-2-one

C26H24Cl2N2O3 — CID 69156195

IUPAC3-[(3,4-dichlorophenyl)methyl]-1-ethyl-7,8-dimethoxy-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCCN1C(=O)C(Cc2ccc(Cl)c(Cl)c2)N=C(c2ccccc2)c2cc(OC)c(OC)cc21
InChIInChI=1S/C26H24Cl2N2O3/c1-4-30-22-15-24(33-3)23(32-2)14-18(22)25(17-8-6-5-7-9-17)29-21(26(30)31)13-16-10-11-19(27)20(28)12-16/h5-12,14-15,21H,4,13H2,1-3H3
InChIKeyKIIUDNBZTNRKEK-UHFFFAOYSA-N
MW483.40 g/mol
LogP5.83
Rot. Bonds6

About 3-[(3,4-dichlorophenyl)methyl]-1-ethyl-7,8-dimethoxy-5-phenyl-3H-1,4-benzodiazepin-2-one

3-[(3,4-dichlorophenyl)methyl]-1-ethyl-7,8-dimethoxy-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 69156195) has the molecular formula C26H24Cl2N2O3 and a molecular weight of 483.40 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl]-1-ethyl-7,8-dimethoxy-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl]-1-ethyl-7,8-dimethoxy-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID69156195
Molecular FormulaC26H24Cl2N2O3
Molecular Weight483.40 g/mol
Exact Mass482.12
IUPAC Name3-[(3,4-dichlorophenyl)methyl]-1-ethyl-7,8-dimethoxy-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCCN1C(=O)C(Cc2ccc(Cl)c(Cl)c2)N=C(c2ccccc2)c2cc(OC)c(OC)cc21
InChIInChI=1S/C26H24Cl2N2O3/c1-4-30-22-15-24(33-3)23(32-2)14-18(22)25(17-8-6-5-7-9-17)29-21(26(30)31)13-16-10-11-19(27)20(28)12-16/h5-12,14-15,21H,4,13H2,1-3H3
InChIKeyKIIUDNBZTNRKEK-UHFFFAOYSA-N
XLogP5.83
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.40
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-1-ethyl-7,8-dimethoxy-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-1-ethyl-7,8-dimethoxy-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 69156195) is 3-[(3,4-dichlorophenyl)methyl]-1-ethyl-7,8-dimethoxy-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl]-1-ethyl-7,8-dimethoxy-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl]-1-ethyl-7,8-dimethoxy-5-phenyl-3H-1,4-benzodiazepin-2-one is CCN1C(=O)C(Cc2ccc(Cl)c(Cl)c2)N=C(c2ccccc2)c2cc(OC)c(OC)cc21.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl]-1-ethyl-7,8-dimethoxy-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is KIIUDNBZTNRKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N2O3/c1-4-30-22-15-24(33-3)23(32-2)14-18(22)25(17-8-6-5-7-9-17)29-21(26(30)31)13-16-10-11-19(27)20(28)12-16/h5-12,14-15,21H,4,13H2,1-3H3.
What are the key properties of 3-[(3,4-dichlorophenyl)methyl]-1-ethyl-7,8-dimethoxy-5-phenyl-3H-1,4-benzodiazepin-2-one?
3-[(3,4-dichlorophenyl)methyl]-1-ethyl-7,8-dimethoxy-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 483.40 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methyl]-1-ethyl-7,8-dimethoxy-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 69156195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).