(4aR,9aR)-5-benzyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine

C16H24N2 — CID 178143503

IUPAC(4aR,9aR)-5-benzyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine
SMILESc1ccc(CN2CCCC[C@H]3NCCC[C@H]32)cc1
InChIInChI=1S/C16H24N2/c1-2-7-14(8-3-1)13-18-12-5-4-9-15-16(18)10-6-11-17-15/h1-3,7-8,15-17H,4-6,9-13H2/t15-,16-/m1/s1
InChIKeyXWQZSXYGUNXWIR-HZPDHXFCSA-N
MW244.38 g/mol
LogP2.79
Rot. Bonds2

About (4aR,9aR)-5-benzyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine

(4aR,9aR)-5-benzyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine (PubChem CID 178143503) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is (4aR,9aR)-5-benzyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine.

Molecular Properties

Compound Name(4aR,9aR)-5-benzyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine
PubChem CID178143503
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name(4aR,9aR)-5-benzyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine
SMILESc1ccc(CN2CCCC[C@H]3NCCC[C@H]32)cc1
InChIInChI=1S/C16H24N2/c1-2-7-14(8-3-1)13-18-12-5-4-9-15-16(18)10-6-11-17-15/h1-3,7-8,15-17H,4-6,9-13H2/t15-,16-/m1/s1
InChIKeyXWQZSXYGUNXWIR-HZPDHXFCSA-N
XLogP2.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aR,9aR)-5-benzyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,9aR)-5-benzyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine?
The IUPAC name of (4aR,9aR)-5-benzyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine (CID 178143503) is (4aR,9aR)-5-benzyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine.
What is the SMILES notation for (4aR,9aR)-5-benzyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine?
The canonical SMILES for (4aR,9aR)-5-benzyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine is c1ccc(CN2CCCC[C@H]3NCCC[C@H]32)cc1.
What is the InChIKey of (4aR,9aR)-5-benzyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine?
The InChIKey is XWQZSXYGUNXWIR-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H24N2/c1-2-7-14(8-3-1)13-18-12-5-4-9-15-16(18)10-6-11-17-15/h1-3,7-8,15-17H,4-6,9-13H2/t15-,16-/m1/s1.
What are the key properties of (4aR,9aR)-5-benzyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine?
(4aR,9aR)-5-benzyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine has a molecular weight of 244.38 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9aR)-5-benzyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine is sourced from PubChem (CID 178143503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).