5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4,5-dihydro-3H-1,4-benzodiazepin-2-one

C27H24Cl2N4O2 — CID 69020312

IUPAC5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4,5-dihydro-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)CNC(c2cccc(Cl)c2)c2cc(C(O)(c3ccc(Cl)cc3)c3cncn3C)ccc21
InChIInChI=1S/C27H24Cl2N4O2/c1-32-16-30-14-24(32)27(35,18-6-9-20(28)10-7-18)19-8-11-23-22(13-19)26(31-15-25(34)33(23)2)17-4-3-5-21(29)12-17/h3-14,16,26,31,35H,15H2,1-2H3
InChIKeyIAXYETHGKDIYNN-UHFFFAOYSA-N
MW507.42 g/mol
LogP4.67
Rot. Bonds4

About 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4,5-dihydro-3H-1,4-benzodiazepin-2-one

5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4,5-dihydro-3H-1,4-benzodiazepin-2-one (PubChem CID 69020312) has the molecular formula C27H24Cl2N4O2 and a molecular weight of 507.42 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4,5-dihydro-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4,5-dihydro-3H-1,4-benzodiazepin-2-one
PubChem CID69020312
Molecular FormulaC27H24Cl2N4O2
Molecular Weight507.42 g/mol
Exact Mass506.13
IUPAC Name5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4,5-dihydro-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)CNC(c2cccc(Cl)c2)c2cc(C(O)(c3ccc(Cl)cc3)c3cncn3C)ccc21
InChIInChI=1S/C27H24Cl2N4O2/c1-32-16-30-14-24(32)27(35,18-6-9-20(28)10-7-18)19-8-11-23-22(13-19)26(31-15-25(34)33(23)2)17-4-3-5-21(29)12-17/h3-14,16,26,31,35H,15H2,1-2H3
InChIKeyIAXYETHGKDIYNN-UHFFFAOYSA-N
XLogP4.67
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.42
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4,5-dihydro-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4,5-dihydro-3H-1,4-benzodiazepin-2-one (CID 69020312) is 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4,5-dihydro-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4,5-dihydro-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4,5-dihydro-3H-1,4-benzodiazepin-2-one is CN1C(=O)CNC(c2cccc(Cl)c2)c2cc(C(O)(c3ccc(Cl)cc3)c3cncn3C)ccc21.
What is the InChIKey of 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4,5-dihydro-3H-1,4-benzodiazepin-2-one?
The InChIKey is IAXYETHGKDIYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N4O2/c1-32-16-30-14-24(32)27(35,18-6-9-20(28)10-7-18)19-8-11-23-22(13-19)26(31-15-25(34)33(23)2)17-4-3-5-21(29)12-17/h3-14,16,26,31,35H,15H2,1-2H3.
What are the key properties of 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4,5-dihydro-3H-1,4-benzodiazepin-2-one?
5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4,5-dihydro-3H-1,4-benzodiazepin-2-one has a molecular weight of 507.42 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4,5-dihydro-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 69020312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).