5-chloro-3-[(3,4-diethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane

C32H41ClN2O2 — CID 143595771

IUPAC5-chloro-3-[(3,4-diethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane
SMILESCC.CC.CCc1ccc(CC2N=C(Cl)c3ccccc3N(Cc3ccc(OC)cc3)C2=O)cc1CC
InChIInChI=1S/C28H29ClN2O2.2C2H6/c1-4-21-13-10-20(16-22(21)5-2)17-25-28(32)31(18-19-11-14-23(33-3)15-12-19)26-9-7-6-8-24(26)27(29)30-25;2*1-2/h6-16,25H,4-5,17-18H2,1-3H3;2*1-2H3
InChIKeyQWBZUGHEQCZVPL-UHFFFAOYSA-N
MW521.15 g/mol
LogP8.02
Rot. Bonds7

About 5-chloro-3-[(3,4-diethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane

5-chloro-3-[(3,4-diethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane (PubChem CID 143595771) has the molecular formula C32H41ClN2O2 and a molecular weight of 521.15 g/mol. Its IUPAC name is 5-chloro-3-[(3,4-diethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane.

Molecular Properties

Compound Name5-chloro-3-[(3,4-diethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane
PubChem CID143595771
Molecular FormulaC32H41ClN2O2
Molecular Weight521.15 g/mol
Exact Mass520.29
IUPAC Name5-chloro-3-[(3,4-diethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane
SMILESCC.CC.CCc1ccc(CC2N=C(Cl)c3ccccc3N(Cc3ccc(OC)cc3)C2=O)cc1CC
InChIInChI=1S/C28H29ClN2O2.2C2H6/c1-4-21-13-10-20(16-22(21)5-2)17-25-28(32)31(18-19-11-14-23(33-3)15-12-19)26-9-7-6-8-24(26)27(29)30-25;2*1-2/h6-16,25H,4-5,17-18H2,1-3H3;2*1-2H3
InChIKeyQWBZUGHEQCZVPL-UHFFFAOYSA-N
XLogP8.02
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.15
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzyl-5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane
CID 123525969
7-chloro-3-[(3,4-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 66741483
5,7-dichloro-1-[(4-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 91264727
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
3-amino-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;ethane
CID 143109459
(3S)-3-benzyl-1-ethyl-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-2-one
CID 10548072
3-amino-5-(2,6-dichloro-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 58176439
(7R)-7-amino-5-[(4-methoxyphenyl)methyl]-7H-benzo[d][1]benzazepin-6-one
CID 69040290
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
3,4-dihydroxy-1-[(4-methoxyphenyl)methyl]-3H-quinoxalin-2-one
CID 70055125
1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 3345025
3-(benzylideneamino)-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 147831940

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(3,4-diethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane?
The IUPAC name of 5-chloro-3-[(3,4-diethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane (CID 143595771) is 5-chloro-3-[(3,4-diethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane.
What is the SMILES notation for 5-chloro-3-[(3,4-diethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane?
The canonical SMILES for 5-chloro-3-[(3,4-diethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane is CC.CC.CCc1ccc(CC2N=C(Cl)c3ccccc3N(Cc3ccc(OC)cc3)C2=O)cc1CC.
What is the InChIKey of 5-chloro-3-[(3,4-diethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane?
The InChIKey is QWBZUGHEQCZVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O2.2C2H6/c1-4-21-13-10-20(16-22(21)5-2)17-25-28(32)31(18-19-11-14-23(33-3)15-12-19)26-9-7-6-8-24(26)27(29)30-25;2*1-2/h6-16,25H,4-5,17-18H2,1-3H3;2*1-2H3.
What are the key properties of 5-chloro-3-[(3,4-diethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane?
5-chloro-3-[(3,4-diethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane has a molecular weight of 521.15 g/mol, XLogP of 8.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(3,4-diethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane is sourced from PubChem (CID 143595771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).