[11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl]-pyrrolidin-1-ylmethanone

C24H31N3O — CID 4568043

IUPAC[11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl]-pyrrolidin-1-ylmethanone
SMILESCN(C)CCCN1c2ccccc2CC(C(=O)N2CCCC2)c2ccccc21
InChIInChI=1S/C24H31N3O/c1-25(2)14-9-17-27-22-12-5-3-10-19(22)18-21(20-11-4-6-13-23(20)27)24(28)26-15-7-8-16-26/h3-6,10-13,21H,7-9,14-18H2,1-2H3
InChIKeyIQLXIBNFEKHNNT-UHFFFAOYSA-N
MW377.53 g/mol
LogP4.04
Rot. Bonds5

About [11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl]-pyrrolidin-1-ylmethanone

[11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 4568043) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is [11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl]-pyrrolidin-1-ylmethanone
PubChem CID4568043
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC Name[11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl]-pyrrolidin-1-ylmethanone
SMILESCN(C)CCCN1c2ccccc2CC(C(=O)N2CCCC2)c2ccccc21
InChIInChI=1S/C24H31N3O/c1-25(2)14-9-17-27-22-12-5-3-10-19(22)18-21(20-11-4-6-13-23(20)27)24(28)26-15-7-8-16-26/h3-6,10-13,21H,7-9,14-18H2,1-2H3
InChIKeyIQLXIBNFEKHNNT-UHFFFAOYSA-N
XLogP4.04
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide
CID 40526895
3-(dimethylamino)propyl (5S)-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxylate
CID 40527436
(5S)-11-[3-(dimethylamino)propyl]-N-(2,3-dimethylphenyl)-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide
CID 40527864
ethyl 4-[11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl]butanoate
CID 54332767
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrate;hydrochloride
CID 90158861
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydron;chloride
CID 657207
(E)-but-2-enedioic acid;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride
CID 67276536
2-carboxyphenolate;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine
CID 86624981
11-[3-(dimethylamino)propyl]-6H-benzo[b][1]benzazepin-5-one
CID 28424
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(1-chloroethyl)piperidin-1-yl]methanone
CID 106839103
1-(1-methyl-2-oxo-3,4-dihydroquinoline-4-carbonyl)piperidine-4-carboxamide
CID 110703004
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(bromomethyl)piperidin-1-yl]methanone
CID 80677432

Frequently Asked Questions

What is the IUPAC name of [11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl]-pyrrolidin-1-ylmethanone (CID 4568043) is [11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl]-pyrrolidin-1-ylmethanone is CN(C)CCCN1c2ccccc2CC(C(=O)N2CCCC2)c2ccccc21.
What is the InChIKey of [11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is IQLXIBNFEKHNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O/c1-25(2)14-9-17-27-22-12-5-3-10-19(22)18-21(20-11-4-6-13-23(20)27)24(28)26-15-7-8-16-26/h3-6,10-13,21H,7-9,14-18H2,1-2H3.
What are the key properties of [11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl]-pyrrolidin-1-ylmethanone?
[11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 377.53 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 4568043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).