3-amino-7-chloro-5-(4-hydroxyphenyl)-1-[(4-phenylphenyl)methyl]-3H-1,4-benzodiazepin-2-one;7-chloro-1-methyl-3-(naphthalen-2-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione

C49H39Cl2N5O4 — CID 160801627

IUPAC3-amino-7-chloro-5-(4-hydroxyphenyl)-1-[(4-phenylphenyl)methyl]-3H-1,4-benzodiazepin-2-one;7-chloro-1-methyl-3-(naphthalen-2-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCN1C(=O)C(Cc2ccc3ccccc3c2)NC(=O)c2cc(Cl)ccc21.NC1N=C(c2ccc(O)cc2)c2cc(Cl)ccc2N(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C28H22ClN3O2.C21H17ClN2O2/c29-22-12-15-25-24(16-22)26(21-10-13-23(33)14-11-21)31-27(30)28(34)32(25)17-18-6-8-20(9-7-18)19-4-2-1-3-5-19;1-24-19-9-8-16(22)12-17(19)20(25)23-18(21(24)26)11-13-6-7-14-4-2-3-5-15(14)10-13/h1-16,27,33H,17,30H2;2-10,12,18H,11H2,1H3,(H,23,25)
InChIKeySDDLQFSPRXHMJW-UHFFFAOYSA-N
MW832.79 g/mol
LogP9.19
Rot. Bonds6

About 3-amino-7-chloro-5-(4-hydroxyphenyl)-1-[(4-phenylphenyl)methyl]-3H-1,4-benzodiazepin-2-one;7-chloro-1-methyl-3-(naphthalen-2-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione

3-amino-7-chloro-5-(4-hydroxyphenyl)-1-[(4-phenylphenyl)methyl]-3H-1,4-benzodiazepin-2-one;7-chloro-1-methyl-3-(naphthalen-2-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 160801627) has the molecular formula C49H39Cl2N5O4 and a molecular weight of 832.79 g/mol. Its IUPAC name is 3-amino-7-chloro-5-(4-hydroxyphenyl)-1-[(4-phenylphenyl)methyl]-3H-1,4-benzodiazepin-2-one;7-chloro-1-methyl-3-(naphthalen-2-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name3-amino-7-chloro-5-(4-hydroxyphenyl)-1-[(4-phenylphenyl)methyl]-3H-1,4-benzodiazepin-2-one;7-chloro-1-methyl-3-(naphthalen-2-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID160801627
Molecular FormulaC49H39Cl2N5O4
Molecular Weight832.79 g/mol
Exact Mass831.24
IUPAC Name3-amino-7-chloro-5-(4-hydroxyphenyl)-1-[(4-phenylphenyl)methyl]-3H-1,4-benzodiazepin-2-one;7-chloro-1-methyl-3-(naphthalen-2-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCN1C(=O)C(Cc2ccc3ccccc3c2)NC(=O)c2cc(Cl)ccc21.NC1N=C(c2ccc(O)cc2)c2cc(Cl)ccc2N(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C28H22ClN3O2.C21H17ClN2O2/c29-22-12-15-25-24(16-22)26(21-10-13-23(33)14-11-21)31-27(30)28(34)32(25)17-18-6-8-20(9-7-18)19-4-2-1-3-5-19;1-24-19-9-8-16(22)12-17(19)20(25)23-18(21(24)26)11-13-6-7-14-4-2-3-5-15(14)10-13/h1-16,27,33H,17,30H2;2-10,12,18H,11H2,1H3,(H,23,25)
InChIKeySDDLQFSPRXHMJW-UHFFFAOYSA-N
XLogP9.19
TPSA128.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.79
LogP ≤ 59.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-amino-7-chloro-5-(4-hydroxyphenyl)-1-[(4-phenylphenyl)methyl]-3H-1,4-benzodiazepin-2-one;7-chloro-1-methyl-3-(naphthalen-2-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione with MolForge

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Related Compounds

7-chloro-5-(4-hydroxyphenyl)-3-methyl-1-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;hydrochloride
CID 135986008
7-chloro-1-methyl-3-[(3-phenylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 11696796
(3S)-1,3-dibenzyl-7-chloro-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 25053747
(3R)-7-chloro-1-methyl-3-[[4-(1H-pyrrol-3-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 90359658
7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 135869708
7-chloro-3-[(4-cyclopenta-1,4-dien-1-ylphenyl)methyl]-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 157159507
3-[1-benzyl-7-chloro-5-(4-hydroxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]propanoic acid
CID 135497355
3-amino-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;ethane
CID 143109459
3-(2-aminoethyl)-7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 167076834
7-chloro-5-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-1-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 136785776
(3R)-7-chloro-3-[(S)-(4-chlorophenyl)-hydroxymethyl]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 101245126
(3S)-8-hexyl-3-[(4-hydroxyphenyl)methyl]-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 10369790

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-chloro-5-(4-hydroxyphenyl)-1-[(4-phenylphenyl)methyl]-3H-1,4-benzodiazepin-2-one;7-chloro-1-methyl-3-(naphthalen-2-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 3-amino-7-chloro-5-(4-hydroxyphenyl)-1-[(4-phenylphenyl)methyl]-3H-1,4-benzodiazepin-2-one;7-chloro-1-methyl-3-(naphthalen-2-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione (CID 160801627) is 3-amino-7-chloro-5-(4-hydroxyphenyl)-1-[(4-phenylphenyl)methyl]-3H-1,4-benzodiazepin-2-one;7-chloro-1-methyl-3-(naphthalen-2-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 3-amino-7-chloro-5-(4-hydroxyphenyl)-1-[(4-phenylphenyl)methyl]-3H-1,4-benzodiazepin-2-one;7-chloro-1-methyl-3-(naphthalen-2-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 3-amino-7-chloro-5-(4-hydroxyphenyl)-1-[(4-phenylphenyl)methyl]-3H-1,4-benzodiazepin-2-one;7-chloro-1-methyl-3-(naphthalen-2-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione is CN1C(=O)C(Cc2ccc3ccccc3c2)NC(=O)c2cc(Cl)ccc21.NC1N=C(c2ccc(O)cc2)c2cc(Cl)ccc2N(Cc2ccc(-c3ccccc3)cc2)C1=O.
What is the InChIKey of 3-amino-7-chloro-5-(4-hydroxyphenyl)-1-[(4-phenylphenyl)methyl]-3H-1,4-benzodiazepin-2-one;7-chloro-1-methyl-3-(naphthalen-2-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is SDDLQFSPRXHMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3O2.C21H17ClN2O2/c29-22-12-15-25-24(16-22)26(21-10-13-23(33)14-11-21)31-27(30)28(34)32(25)17-18-6-8-20(9-7-18)19-4-2-1-3-5-19;1-24-19-9-8-16(22)12-17(19)20(25)23-18(21(24)26)11-13-6-7-14-4-2-3-5-15(14)10-13/h1-16,27,33H,17,30H2;2-10,12,18H,11H2,1H3,(H,23,25).
What are the key properties of 3-amino-7-chloro-5-(4-hydroxyphenyl)-1-[(4-phenylphenyl)methyl]-3H-1,4-benzodiazepin-2-one;7-chloro-1-methyl-3-(naphthalen-2-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
3-amino-7-chloro-5-(4-hydroxyphenyl)-1-[(4-phenylphenyl)methyl]-3H-1,4-benzodiazepin-2-one;7-chloro-1-methyl-3-(naphthalen-2-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 832.79 g/mol, XLogP of 9.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-chloro-5-(4-hydroxyphenyl)-1-[(4-phenylphenyl)methyl]-3H-1,4-benzodiazepin-2-one;7-chloro-1-methyl-3-(naphthalen-2-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 160801627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).