2-benzyl-5a-phenyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepine

C22H27N — CID 21330535

IUPAC2-benzyl-5a-phenyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepine
SMILESc1ccc(CN2CCCC3(c4ccccc4)CCCC3C2)cc1
InChIInChI=1S/C22H27N/c1-3-9-19(10-4-1)17-23-16-8-15-22(14-7-13-21(22)18-23)20-11-5-2-6-12-20/h1-6,9-12,21H,7-8,13-18H2
InChIKeyZDMKLSVBPABSKO-UHFFFAOYSA-N
MW305.47 g/mol
LogP5.02
Rot. Bonds3

About 2-benzyl-5a-phenyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepine

2-benzyl-5a-phenyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepine (PubChem CID 21330535) has the molecular formula C22H27N and a molecular weight of 305.47 g/mol. Its IUPAC name is 2-benzyl-5a-phenyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepine.

Molecular Properties

Compound Name2-benzyl-5a-phenyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepine
PubChem CID21330535
Molecular FormulaC22H27N
Molecular Weight305.47 g/mol
Exact Mass305.21
IUPAC Name2-benzyl-5a-phenyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepine
SMILESc1ccc(CN2CCCC3(c4ccccc4)CCCC3C2)cc1
InChIInChI=1S/C22H27N/c1-3-9-19(10-4-1)17-23-16-8-15-22(14-7-13-21(22)18-23)20-11-5-2-6-12-20/h1-6,9-12,21H,7-8,13-18H2
InChIKeyZDMKLSVBPABSKO-UHFFFAOYSA-N
XLogP5.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.47
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-benzyl-5a-phenyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepine with MolForge

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Related Compounds

(4aR,7aR)-2-methyl-4a-phenyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine
CID 12884448
(4aS,8aR)-2-benzyl-4a-chloro-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 40562487
2-benzyl-4a-chloro-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 3396845
4a-phenyl-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 21323266
(4aS,8aR)-4a-phenyl-2-prop-2-ynyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 22807523
4a-phenyl-2-prop-2-ynyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 21323276
1-[(3R)-1-benzylpyrrolidin-3-yl]cyclopropan-1-amine
CID 11171961
3-[2-(2-phenylethyl)-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-4a-yl]phenol;hydrobromide
CID 173433934
1-benzyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine
CID 71930473
1-(1-benzylazepan-4-yl)cyclopropan-1-amine
CID 83912862
1-benzyl-3-methylpiperidine
CID 2794856
CID 59694689
CID 59694689

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5a-phenyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepine?
The IUPAC name of 2-benzyl-5a-phenyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepine (CID 21330535) is 2-benzyl-5a-phenyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepine.
What is the SMILES notation for 2-benzyl-5a-phenyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepine?
The canonical SMILES for 2-benzyl-5a-phenyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepine is c1ccc(CN2CCCC3(c4ccccc4)CCCC3C2)cc1.
What is the InChIKey of 2-benzyl-5a-phenyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepine?
The InChIKey is ZDMKLSVBPABSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N/c1-3-9-19(10-4-1)17-23-16-8-15-22(14-7-13-21(22)18-23)20-11-5-2-6-12-20/h1-6,9-12,21H,7-8,13-18H2.
What are the key properties of 2-benzyl-5a-phenyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepine?
2-benzyl-5a-phenyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepine has a molecular weight of 305.47 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5a-phenyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepine is sourced from PubChem (CID 21330535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).