(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-pyrrolidin-3-ylmethanone;dihydrochloride

C15H23Cl2N3O — CID 119889173

IUPAC(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-pyrrolidin-3-ylmethanone;dihydrochloride
SMILESCN1CCCN(C(=O)C2CCNC2)c2ccccc21.Cl.Cl
InChIInChI=1S/C15H21N3O.2ClH/c1-17-9-4-10-18(14-6-3-2-5-13(14)17)15(19)12-7-8-16-11-12;;/h2-3,5-6,12,16H,4,7-11H2,1H3;2*1H
InChIKeyRIQAGUBGZXXPKO-UHFFFAOYSA-N
MW332.27 g/mol
LogP2.31
Rot. Bonds1

About (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-pyrrolidin-3-ylmethanone;dihydrochloride

(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-pyrrolidin-3-ylmethanone;dihydrochloride (PubChem CID 119889173) has the molecular formula C15H23Cl2N3O and a molecular weight of 332.27 g/mol. Its IUPAC name is (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-pyrrolidin-3-ylmethanone;dihydrochloride.

Molecular Properties

Compound Name(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-pyrrolidin-3-ylmethanone;dihydrochloride
PubChem CID119889173
Molecular FormulaC15H23Cl2N3O
Molecular Weight332.27 g/mol
Exact Mass331.12
IUPAC Name(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-pyrrolidin-3-ylmethanone;dihydrochloride
SMILESCN1CCCN(C(=O)C2CCNC2)c2ccccc21.Cl.Cl
InChIInChI=1S/C15H21N3O.2ClH/c1-17-9-4-10-18(14-6-3-2-5-13(14)17)15(19)12-7-8-16-11-12;;/h2-3,5-6,12,16H,4,7-11H2,1H3;2*1H
InChIKeyRIQAGUBGZXXPKO-UHFFFAOYSA-N
XLogP2.31
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopropyl-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone
CID 110876555
(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-pyrrolidin-3-ylmethanone;dihydrochloride
CID 119891426
1-(pyrrolidine-3-carbonyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 63007267
2,3-dihydro-1,4-benzoxazin-4-yl(pyrrolidin-3-yl)methanone
CID 63005604
(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-piperidin-3-ylmethanone;hydrochloride
CID 119269291
(4-phenyl-2,3-dihydroindol-1-yl)-[(3S)-pyrrolidin-3-yl]methanone
CID 174921124
(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride
CID 119889132
4-(pyrrolidine-3-carbonyl)-1,3-dihydroquinoxalin-2-one
CID 63006373
1-(piperidine-3-carbonyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 61160509
(5-methoxy-2,3-dihydroindol-1-yl)-pyrrolidin-3-ylmethanone;hydrochloride
CID 119760457
(6-phenyl-2,3-dihydroindol-1-yl)-pyrrolidin-3-ylmethanone
CID 175322800
(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-piperidin-3-ylmethanone;dihydrochloride
CID 119893292

Frequently Asked Questions

What is the IUPAC name of (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-pyrrolidin-3-ylmethanone;dihydrochloride?
The IUPAC name of (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-pyrrolidin-3-ylmethanone;dihydrochloride (CID 119889173) is (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-pyrrolidin-3-ylmethanone;dihydrochloride.
What is the SMILES notation for (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-pyrrolidin-3-ylmethanone;dihydrochloride?
The canonical SMILES for (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-pyrrolidin-3-ylmethanone;dihydrochloride is CN1CCCN(C(=O)C2CCNC2)c2ccccc21.Cl.Cl.
What is the InChIKey of (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-pyrrolidin-3-ylmethanone;dihydrochloride?
The InChIKey is RIQAGUBGZXXPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O.2ClH/c1-17-9-4-10-18(14-6-3-2-5-13(14)17)15(19)12-7-8-16-11-12;;/h2-3,5-6,12,16H,4,7-11H2,1H3;2*1H.
What are the key properties of (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-pyrrolidin-3-ylmethanone;dihydrochloride?
(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-pyrrolidin-3-ylmethanone;dihydrochloride has a molecular weight of 332.27 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-pyrrolidin-3-ylmethanone;dihydrochloride is sourced from PubChem (CID 119889173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).