3-[(4-tert-butylphenyl)methyl]-7-chloro-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one

C27H27ClN2O2 — CID 135525579

IUPAC3-[(4-tert-butylphenyl)methyl]-7-chloro-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(Cc2ccc(C(C)(C)C)cc2)N=C(c2ccc(O)cc2)c2cc(Cl)ccc21
InChIInChI=1S/C27H27ClN2O2/c1-27(2,3)19-9-5-17(6-10-19)15-23-26(32)30(4)24-14-11-20(28)16-22(24)25(29-23)18-7-12-21(31)13-8-18/h5-14,16,23,31H,15H2,1-4H3
InChIKeyQNNDEUPIIBUQDX-UHFFFAOYSA-N
MW446.98 g/mol
LogP5.77
Rot. Bonds3

About 3-[(4-tert-butylphenyl)methyl]-7-chloro-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one

3-[(4-tert-butylphenyl)methyl]-7-chloro-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one (PubChem CID 135525579) has the molecular formula C27H27ClN2O2 and a molecular weight of 446.98 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methyl]-7-chloro-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methyl]-7-chloro-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
PubChem CID135525579
Molecular FormulaC27H27ClN2O2
Molecular Weight446.98 g/mol
Exact Mass446.18
IUPAC Name3-[(4-tert-butylphenyl)methyl]-7-chloro-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(Cc2ccc(C(C)(C)C)cc2)N=C(c2ccc(O)cc2)c2cc(Cl)ccc21
InChIInChI=1S/C27H27ClN2O2/c1-27(2,3)19-9-5-17(6-10-19)15-23-26(32)30(4)24-14-11-20(28)16-22(24)25(29-23)18-7-12-21(31)13-8-18/h5-14,16,23,31H,15H2,1-4H3
InChIKeyQNNDEUPIIBUQDX-UHFFFAOYSA-N
XLogP5.77
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.98
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(4-tert-butylphenyl)methyl]-7-chloro-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one with MolForge

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Related Compounds

Bz-423
CID 644335
4'-Hydroxydesmethyldiazepam
CID 87025
7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(3-phenylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 135466567
7-chloro-3-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 135520159
7-chloro-3-[(3,4-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 135525569
7-chloro-5-(4-hydroxy-3-methylphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one
CID 135539064
4'-Hydroxydiazepam
CID 161216
7-chloro-5-(3-hydroxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one
CID 11568400
7-chloro-3-[(3,4-difluorophenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 135468078
7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(4-phenylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 135505828
7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-(naphthalen-1-ylmethyl)-3H-1,4-benzodiazepin-2-one
CID 136144113
7-Chloro-1,3-dihydro-5-(4-methoxyphenyl)-1-methyl-3-(2-naphthalenylmethyl)-2H-1,4-benzodiazepin-2-one
CID 11712181

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methyl]-7-chloro-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 3-[(4-tert-butylphenyl)methyl]-7-chloro-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one (CID 135525579) is 3-[(4-tert-butylphenyl)methyl]-7-chloro-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methyl]-7-chloro-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-[(4-tert-butylphenyl)methyl]-7-chloro-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one is CN1C(=O)C(Cc2ccc(C(C)(C)C)cc2)N=C(c2ccc(O)cc2)c2cc(Cl)ccc21.
What is the InChIKey of 3-[(4-tert-butylphenyl)methyl]-7-chloro-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is QNNDEUPIIBUQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O2/c1-27(2,3)19-9-5-17(6-10-19)15-23-26(32)30(4)24-14-11-20(28)16-22(24)25(29-23)18-7-12-21(31)13-8-18/h5-14,16,23,31H,15H2,1-4H3.
What are the key properties of 3-[(4-tert-butylphenyl)methyl]-7-chloro-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
3-[(4-tert-butylphenyl)methyl]-7-chloro-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 446.98 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methyl]-7-chloro-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 135525579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).