7-chloro-1-methyl-4-(3-methylbut-2-enyl)-3-propan-2-yl-3,5-dihydro-1,4-benzodiazepin-2-one;hydrochloride

C18H26Cl2N2O — CID 21147251

IUPAC7-chloro-1-methyl-4-(3-methylbut-2-enyl)-3-propan-2-yl-3,5-dihydro-1,4-benzodiazepin-2-one;hydrochloride
SMILESCC(C)=CCN1Cc2cc(Cl)ccc2N(C)C(=O)C1C(C)C.Cl
InChIInChI=1S/C18H25ClN2O.ClH/c1-12(2)8-9-21-11-14-10-15(19)6-7-16(14)20(5)18(22)17(21)13(3)4;/h6-8,10,13,17H,9,11H2,1-5H3;1H
InChIKeyUCFGPWZZANNOGI-UHFFFAOYSA-N
MW357.33 g/mol
LogP4.53
Rot. Bonds3

About 7-chloro-1-methyl-4-(3-methylbut-2-enyl)-3-propan-2-yl-3,5-dihydro-1,4-benzodiazepin-2-one;hydrochloride

7-chloro-1-methyl-4-(3-methylbut-2-enyl)-3-propan-2-yl-3,5-dihydro-1,4-benzodiazepin-2-one;hydrochloride (PubChem CID 21147251) has the molecular formula C18H26Cl2N2O and a molecular weight of 357.33 g/mol. Its IUPAC name is 7-chloro-1-methyl-4-(3-methylbut-2-enyl)-3-propan-2-yl-3,5-dihydro-1,4-benzodiazepin-2-one;hydrochloride.

Molecular Properties

Compound Name7-chloro-1-methyl-4-(3-methylbut-2-enyl)-3-propan-2-yl-3,5-dihydro-1,4-benzodiazepin-2-one;hydrochloride
PubChem CID21147251
Molecular FormulaC18H26Cl2N2O
Molecular Weight357.33 g/mol
Exact Mass356.14
IUPAC Name7-chloro-1-methyl-4-(3-methylbut-2-enyl)-3-propan-2-yl-3,5-dihydro-1,4-benzodiazepin-2-one;hydrochloride
SMILESCC(C)=CCN1Cc2cc(Cl)ccc2N(C)C(=O)C1C(C)C.Cl
InChIInChI=1S/C18H25ClN2O.ClH/c1-12(2)8-9-21-11-14-10-15(19)6-7-16(14)20(5)18(22)17(21)13(3)4;/h6-8,10,13,17H,9,11H2,1-5H3;1H
InChIKeyUCFGPWZZANNOGI-UHFFFAOYSA-N
XLogP4.53
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-chloro-1-methyl-4-(3-methylbut-2-enyl)-3-propan-2-yl-3,5-dihydro-1,4-benzodiazepin-2-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-methyl-4-(3-methylbut-2-enyl)-3-propan-2-yl-3,5-dihydro-1,4-benzodiazepin-2-one;hydrochloride?
The IUPAC name of 7-chloro-1-methyl-4-(3-methylbut-2-enyl)-3-propan-2-yl-3,5-dihydro-1,4-benzodiazepin-2-one;hydrochloride (CID 21147251) is 7-chloro-1-methyl-4-(3-methylbut-2-enyl)-3-propan-2-yl-3,5-dihydro-1,4-benzodiazepin-2-one;hydrochloride.
What is the SMILES notation for 7-chloro-1-methyl-4-(3-methylbut-2-enyl)-3-propan-2-yl-3,5-dihydro-1,4-benzodiazepin-2-one;hydrochloride?
The canonical SMILES for 7-chloro-1-methyl-4-(3-methylbut-2-enyl)-3-propan-2-yl-3,5-dihydro-1,4-benzodiazepin-2-one;hydrochloride is CC(C)=CCN1Cc2cc(Cl)ccc2N(C)C(=O)C1C(C)C.Cl.
What is the InChIKey of 7-chloro-1-methyl-4-(3-methylbut-2-enyl)-3-propan-2-yl-3,5-dihydro-1,4-benzodiazepin-2-one;hydrochloride?
The InChIKey is UCFGPWZZANNOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O.ClH/c1-12(2)8-9-21-11-14-10-15(19)6-7-16(14)20(5)18(22)17(21)13(3)4;/h6-8,10,13,17H,9,11H2,1-5H3;1H.
What are the key properties of 7-chloro-1-methyl-4-(3-methylbut-2-enyl)-3-propan-2-yl-3,5-dihydro-1,4-benzodiazepin-2-one;hydrochloride?
7-chloro-1-methyl-4-(3-methylbut-2-enyl)-3-propan-2-yl-3,5-dihydro-1,4-benzodiazepin-2-one;hydrochloride has a molecular weight of 357.33 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-methyl-4-(3-methylbut-2-enyl)-3-propan-2-yl-3,5-dihydro-1,4-benzodiazepin-2-one;hydrochloride is sourced from PubChem (CID 21147251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).