3-benzyl-5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane

C26H26Cl2N2O2 — CID 123525969

IUPAC3-benzyl-5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane
SMILESCC.COc1ccc(CN2C(=O)C(Cc3ccccc3)N=C(Cl)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C24H20Cl2N2O2.C2H6/c1-30-19-10-7-17(8-11-19)15-28-22-12-9-18(25)14-20(22)23(26)27-21(24(28)29)13-16-5-3-2-4-6-16;1-2/h2-12,14,21H,13,15H2,1H3;1-2H3
InChIKeyFMRRCIQDRAPNDK-UHFFFAOYSA-N
MW469.41 g/mol
LogP6.52
Rot. Bonds5

About 3-benzyl-5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane

3-benzyl-5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane (PubChem CID 123525969) has the molecular formula C26H26Cl2N2O2 and a molecular weight of 469.41 g/mol. Its IUPAC name is 3-benzyl-5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane.

Molecular Properties

Compound Name3-benzyl-5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane
PubChem CID123525969
Molecular FormulaC26H26Cl2N2O2
Molecular Weight469.41 g/mol
Exact Mass468.14
IUPAC Name3-benzyl-5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane
SMILESCC.COc1ccc(CN2C(=O)C(Cc3ccccc3)N=C(Cl)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C24H20Cl2N2O2.C2H6/c1-30-19-10-7-17(8-11-19)15-28-22-12-9-18(25)14-20(22)23(26)27-21(24(28)29)13-16-5-3-2-4-6-16;1-2/h2-12,14,21H,13,15H2,1H3;1-2H3
InChIKeyFMRRCIQDRAPNDK-UHFFFAOYSA-N
XLogP6.52
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.41
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 91264727
5-chloro-3-[(3,4-diethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane
CID 143595771
7-chloro-3-[(3,4-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 66741483
7-chloro-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;1,4-dioxaspiro[4.5]decane;methane
CID 157257135
7-chloro-3-[2-(2-chlorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione;5,7-dichloro-3-[2-(2-chlorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;phosphoryl trichloride
CID 158567271
(3S)-3-benzyl-1-ethyl-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-2-one
CID 10548072
6-[7-chloro-3-[(2-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-2-oxo-3H-imidazo[4,5-b]pyridine-1-carboxylic acid
CID 67283270
potassium;2-(bromomethyl)naphthalene;7-chloro-1-[(4-methoxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;7-chloro-1-[(4-methoxyphenyl)methyl]-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepin-2-one;2-methylpropan-2-olate
CID 161383503
(3S)-1,3-dibenzyl-7-chloro-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 25053747
3-amino-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;ethane
CID 143109459
1-benzyl-6-chloro-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one
CID 67188968
7-chloro-3-[(3,5-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 66741919

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane?
The IUPAC name of 3-benzyl-5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane (CID 123525969) is 3-benzyl-5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane.
What is the SMILES notation for 3-benzyl-5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane?
The canonical SMILES for 3-benzyl-5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane is CC.COc1ccc(CN2C(=O)C(Cc3ccccc3)N=C(Cl)c3cc(Cl)ccc32)cc1.
What is the InChIKey of 3-benzyl-5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane?
The InChIKey is FMRRCIQDRAPNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N2O2.C2H6/c1-30-19-10-7-17(8-11-19)15-28-22-12-9-18(25)14-20(22)23(26)27-21(24(28)29)13-16-5-3-2-4-6-16;1-2/h2-12,14,21H,13,15H2,1H3;1-2H3.
What are the key properties of 3-benzyl-5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane?
3-benzyl-5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane has a molecular weight of 469.41 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane is sourced from PubChem (CID 123525969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).