11-(5-pyrrolidin-1-ylpentyl)-5,6-dihydrobenzo[b][1]benzazepine

C23H30N2 — CID 10131774

IUPAC11-(5-pyrrolidin-1-ylpentyl)-5,6-dihydrobenzo[b][1]benzazepine
SMILESc1ccc2c(c1)CCc1ccccc1N2CCCCCN1CCCC1
InChIInChI=1S/C23H30N2/c1(6-16-24-17-8-9-18-24)7-19-25-22-12-4-2-10-20(22)14-15-21-11-3-5-13-23(21)25/h2-5,10-13H,1,6-9,14-19H2
InChIKeyFBBXCBZJFUPNFQ-UHFFFAOYSA-N
MW334.51 g/mol
LogP5.19
Rot. Bonds6

About 11-(5-pyrrolidin-1-ylpentyl)-5,6-dihydrobenzo[b][1]benzazepine

11-(5-pyrrolidin-1-ylpentyl)-5,6-dihydrobenzo[b][1]benzazepine (PubChem CID 10131774) has the molecular formula C23H30N2 and a molecular weight of 334.51 g/mol. Its IUPAC name is 11-(5-pyrrolidin-1-ylpentyl)-5,6-dihydrobenzo[b][1]benzazepine.

Molecular Properties

Compound Name11-(5-pyrrolidin-1-ylpentyl)-5,6-dihydrobenzo[b][1]benzazepine
PubChem CID10131774
Molecular FormulaC23H30N2
Molecular Weight334.51 g/mol
Exact Mass334.24
IUPAC Name11-(5-pyrrolidin-1-ylpentyl)-5,6-dihydrobenzo[b][1]benzazepine
SMILESc1ccc2c(c1)CCc1ccccc1N2CCCCCN1CCCC1
InChIInChI=1S/C23H30N2/c1(6-16-24-17-8-9-18-24)7-19-25-22-12-4-2-10-20(22)14-15-21-11-3-5-13-23(21)25/h2-5,10-13H,1,6-9,14-19H2
InChIKeyFBBXCBZJFUPNFQ-UHFFFAOYSA-N
XLogP5.19
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.51
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

11-(3-piperidin-1-ylpropyl)-5,6-dihydrobenzo[b][1]benzazepin-2-amine
CID 89190385
(3R)-1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidine-3-carboxylic acid;hydrochloride
CID 70299237
1-[1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidin-3-yl]ethanone;hydrochloride
CID 159118932
1-(3-pyrrolidin-1-ylpropyl)-2,3-dihydroindole
CID 82081939
2-[1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidin-4-yl]acetic acid
CID 22998296
1-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-2H-quinoline
CID 82085595
CID 119078430
CID 119078430
1-[2-(azepan-1-yl)ethyl]-2,3-dihydroindole
CID 54806650
1-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-quinoline
CID 59807075
1-(4-piperidin-1-ylbutyl)-3,4-dihydro-1-benzazepine-2,5-dione
CID 68585872
ethyl 1-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]piperidine-3-carboxylate
CID 67767181
1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(4-methylphenyl)piperidin-4-ol
CID 20657928

Frequently Asked Questions

What is the IUPAC name of 11-(5-pyrrolidin-1-ylpentyl)-5,6-dihydrobenzo[b][1]benzazepine?
The IUPAC name of 11-(5-pyrrolidin-1-ylpentyl)-5,6-dihydrobenzo[b][1]benzazepine (CID 10131774) is 11-(5-pyrrolidin-1-ylpentyl)-5,6-dihydrobenzo[b][1]benzazepine.
What is the SMILES notation for 11-(5-pyrrolidin-1-ylpentyl)-5,6-dihydrobenzo[b][1]benzazepine?
The canonical SMILES for 11-(5-pyrrolidin-1-ylpentyl)-5,6-dihydrobenzo[b][1]benzazepine is c1ccc2c(c1)CCc1ccccc1N2CCCCCN1CCCC1.
What is the InChIKey of 11-(5-pyrrolidin-1-ylpentyl)-5,6-dihydrobenzo[b][1]benzazepine?
The InChIKey is FBBXCBZJFUPNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2/c1(6-16-24-17-8-9-18-24)7-19-25-22-12-4-2-10-20(22)14-15-21-11-3-5-13-23(21)25/h2-5,10-13H,1,6-9,14-19H2.
What are the key properties of 11-(5-pyrrolidin-1-ylpentyl)-5,6-dihydrobenzo[b][1]benzazepine?
11-(5-pyrrolidin-1-ylpentyl)-5,6-dihydrobenzo[b][1]benzazepine has a molecular weight of 334.51 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(5-pyrrolidin-1-ylpentyl)-5,6-dihydrobenzo[b][1]benzazepine is sourced from PubChem (CID 10131774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).