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

C21H27Cl2N3O — CID 119891426

IUPAC(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-pyrrolidin-3-ylmethanone;dihydrochloride
SMILESCl.Cl.O=C(C1CCNC1)N1CCCN(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C21H25N3O.2ClH/c25-21(18-11-12-22-15-18)24-14-6-13-23(16-17-7-2-1-3-8-17)19-9-4-5-10-20(19)24;;/h1-5,7-10,18,22H,6,11-16H2;2*1H
InChIKeyBOQYGWNAGSRBNF-UHFFFAOYSA-N
MW408.37 g/mol
LogP3.88
Rot. Bonds3

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

(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-pyrrolidin-3-ylmethanone;dihydrochloride (PubChem CID 119891426) has the molecular formula C21H27Cl2N3O and a molecular weight of 408.37 g/mol. Its IUPAC name is (1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-pyrrolidin-3-ylmethanone;dihydrochloride.

Molecular Properties

Compound Name(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-pyrrolidin-3-ylmethanone;dihydrochloride
PubChem CID119891426
Molecular FormulaC21H27Cl2N3O
Molecular Weight408.37 g/mol
Exact Mass407.15
IUPAC Name(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-pyrrolidin-3-ylmethanone;dihydrochloride
SMILESCl.Cl.O=C(C1CCNC1)N1CCCN(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C21H25N3O.2ClH/c25-21(18-11-12-22-15-18)24-14-6-13-23(16-17-7-2-1-3-8-17)19-9-4-5-10-20(19)24;;/h1-5,7-10,18,22H,6,11-16H2;2*1H
InChIKeyBOQYGWNAGSRBNF-UHFFFAOYSA-N
XLogP3.88
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-pyrrolidin-3-ylmethanone;dihydrochloride?
The IUPAC name of (1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-pyrrolidin-3-ylmethanone;dihydrochloride (CID 119891426) is (1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-pyrrolidin-3-ylmethanone;dihydrochloride.
What is the SMILES notation for (1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-pyrrolidin-3-ylmethanone;dihydrochloride?
The canonical SMILES for (1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-pyrrolidin-3-ylmethanone;dihydrochloride is Cl.Cl.O=C(C1CCNC1)N1CCCN(Cc2ccccc2)c2ccccc21.
What is the InChIKey of (1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-pyrrolidin-3-ylmethanone;dihydrochloride?
The InChIKey is BOQYGWNAGSRBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O.2ClH/c25-21(18-11-12-22-15-18)24-14-6-13-23(16-17-7-2-1-3-8-17)19-9-4-5-10-20(19)24;;/h1-5,7-10,18,22H,6,11-16H2;2*1H.
What are the key properties of (1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-pyrrolidin-3-ylmethanone;dihydrochloride?
(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-pyrrolidin-3-ylmethanone;dihydrochloride has a molecular weight of 408.37 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-pyrrolidin-3-ylmethanone;dihydrochloride is sourced from PubChem (CID 119891426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).