1-[1-(3,4-dichlorophenyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyrrolidin-2-one

C20H21Cl2N3O — CID 68557873

IUPAC1-[1-(3,4-dichlorophenyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyrrolidin-2-one
SMILESCN1CCN(c2ccc(Cl)c(Cl)c2)c2ccc(N3CCCC3=O)cc2C1
InChIInChI=1S/C20H21Cl2N3O/c1-23-9-10-24(16-4-6-17(21)18(22)12-16)19-7-5-15(11-14(19)13-23)25-8-2-3-20(25)26/h4-7,11-12H,2-3,8-10,13H2,1H3
InChIKeyALTVKYKDJNNAPL-UHFFFAOYSA-N
MW390.31 g/mol
LogP4.70
Rot. Bonds2

About 1-[1-(3,4-dichlorophenyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyrrolidin-2-one

1-[1-(3,4-dichlorophenyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyrrolidin-2-one (PubChem CID 68557873) has the molecular formula C20H21Cl2N3O and a molecular weight of 390.31 g/mol. Its IUPAC name is 1-[1-(3,4-dichlorophenyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-(3,4-dichlorophenyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyrrolidin-2-one
PubChem CID68557873
Molecular FormulaC20H21Cl2N3O
Molecular Weight390.31 g/mol
Exact Mass389.11
IUPAC Name1-[1-(3,4-dichlorophenyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyrrolidin-2-one
SMILESCN1CCN(c2ccc(Cl)c(Cl)c2)c2ccc(N3CCCC3=O)cc2C1
InChIInChI=1S/C20H21Cl2N3O/c1-23-9-10-24(16-4-6-17(21)18(22)12-16)19-7-5-15(11-14(19)13-23)25-8-2-3-20(25)26/h4-7,11-12H,2-3,8-10,13H2,1H3
InChIKeyALTVKYKDJNNAPL-UHFFFAOYSA-N
XLogP4.70
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dichlorophenyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyrrolidin-2-one?
The IUPAC name of 1-[1-(3,4-dichlorophenyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyrrolidin-2-one (CID 68557873) is 1-[1-(3,4-dichlorophenyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-(3,4-dichlorophenyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-(3,4-dichlorophenyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyrrolidin-2-one is CN1CCN(c2ccc(Cl)c(Cl)c2)c2ccc(N3CCCC3=O)cc2C1.
What is the InChIKey of 1-[1-(3,4-dichlorophenyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyrrolidin-2-one?
The InChIKey is ALTVKYKDJNNAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O/c1-23-9-10-24(16-4-6-17(21)18(22)12-16)19-7-5-15(11-14(19)13-23)25-8-2-3-20(25)26/h4-7,11-12H,2-3,8-10,13H2,1H3.
What are the key properties of 1-[1-(3,4-dichlorophenyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyrrolidin-2-one?
1-[1-(3,4-dichlorophenyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyrrolidin-2-one has a molecular weight of 390.31 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dichlorophenyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyrrolidin-2-one is sourced from PubChem (CID 68557873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).