7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one

C26H25ClN2O2 — CID 135871372

IUPAC7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCCc1cccc(CC2N=C(c3ccc(O)cc3)c3cc(Cl)ccc3NC2=O)c1CC
InChIInChI=1S/C26H25ClN2O2/c1-3-16-6-5-7-18(21(16)4-2)14-24-26(31)29-23-13-10-19(27)15-22(23)25(28-24)17-8-11-20(30)12-9-17/h5-13,15,24,30H,3-4,14H2,1-2H3,(H,29,31)
InChIKeyGRTUDQARJNHWKB-UHFFFAOYSA-N
MW432.95 g/mol
LogP5.57
Rot. Bonds5

About 7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one

7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 135871372) has the molecular formula C26H25ClN2O2 and a molecular weight of 432.95 g/mol. Its IUPAC name is 7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID135871372
Molecular FormulaC26H25ClN2O2
Molecular Weight432.95 g/mol
Exact Mass432.16
IUPAC Name7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCCc1cccc(CC2N=C(c3ccc(O)cc3)c3cc(Cl)ccc3NC2=O)c1CC
InChIInChI=1S/C26H25ClN2O2/c1-3-16-6-5-7-18(21(16)4-2)14-24-26(31)29-23-13-10-19(27)15-22(23)25(28-24)17-8-11-20(30)12-9-17/h5-13,15,24,30H,3-4,14H2,1-2H3,(H,29,31)
InChIKeyGRTUDQARJNHWKB-UHFFFAOYSA-N
XLogP5.57
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.95
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one (CID 135871372) is 7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one is CCc1cccc(CC2N=C(c3ccc(O)cc3)c3cc(Cl)ccc3NC2=O)c1CC.
What is the InChIKey of 7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is GRTUDQARJNHWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O2/c1-3-16-6-5-7-18(21(16)4-2)14-24-26(31)29-23-13-10-19(27)15-22(23)25(28-24)17-8-11-20(30)12-9-17/h5-13,15,24,30H,3-4,14H2,1-2H3,(H,29,31).
What are the key properties of 7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 432.95 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(2,3-diethylphenyl)methyl]-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 135871372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).