(6S)-6-propan-2-yl-4,5,6,7,8,9-hexahydro-3H-pyrido[4,3-b]azepine

C12H20N2 — CID 126545167

IUPAC(6S)-6-propan-2-yl-4,5,6,7,8,9-hexahydro-3H-pyrido[4,3-b]azepine
SMILESCC(C)[C@@H]1NCCC2=C1CCCC=N2
InChIInChI=1S/C12H20N2/c1-9(2)12-10-5-3-4-7-13-11(10)6-8-14-12/h7,9,12,14H,3-6,8H2,1-2H3/t12-/m0/s1
InChIKeyBHXVJSDHMHXUFG-LBPRGKRZSA-N
MW192.31 g/mol
LogP2.51
Rot. Bonds1

About (6S)-6-propan-2-yl-4,5,6,7,8,9-hexahydro-3H-pyrido[4,3-b]azepine

(6S)-6-propan-2-yl-4,5,6,7,8,9-hexahydro-3H-pyrido[4,3-b]azepine (PubChem CID 126545167) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is (6S)-6-propan-2-yl-4,5,6,7,8,9-hexahydro-3H-pyrido[4,3-b]azepine.

Molecular Properties

Compound Name(6S)-6-propan-2-yl-4,5,6,7,8,9-hexahydro-3H-pyrido[4,3-b]azepine
PubChem CID126545167
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name(6S)-6-propan-2-yl-4,5,6,7,8,9-hexahydro-3H-pyrido[4,3-b]azepine
SMILESCC(C)[C@@H]1NCCC2=C1CCCC=N2
InChIInChI=1S/C12H20N2/c1-9(2)12-10-5-3-4-7-13-11(10)6-8-14-12/h7,9,12,14H,3-6,8H2,1-2H3/t12-/m0/s1
InChIKeyBHXVJSDHMHXUFG-LBPRGKRZSA-N
XLogP2.51
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-propan-2-yl-4,5,6,7,8,9-hexahydro-3H-pyrido[4,3-b]azepine?
The IUPAC name of (6S)-6-propan-2-yl-4,5,6,7,8,9-hexahydro-3H-pyrido[4,3-b]azepine (CID 126545167) is (6S)-6-propan-2-yl-4,5,6,7,8,9-hexahydro-3H-pyrido[4,3-b]azepine.
What is the SMILES notation for (6S)-6-propan-2-yl-4,5,6,7,8,9-hexahydro-3H-pyrido[4,3-b]azepine?
The canonical SMILES for (6S)-6-propan-2-yl-4,5,6,7,8,9-hexahydro-3H-pyrido[4,3-b]azepine is CC(C)[C@@H]1NCCC2=C1CCCC=N2.
What is the InChIKey of (6S)-6-propan-2-yl-4,5,6,7,8,9-hexahydro-3H-pyrido[4,3-b]azepine?
The InChIKey is BHXVJSDHMHXUFG-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H20N2/c1-9(2)12-10-5-3-4-7-13-11(10)6-8-14-12/h7,9,12,14H,3-6,8H2,1-2H3/t12-/m0/s1.
What are the key properties of (6S)-6-propan-2-yl-4,5,6,7,8,9-hexahydro-3H-pyrido[4,3-b]azepine?
(6S)-6-propan-2-yl-4,5,6,7,8,9-hexahydro-3H-pyrido[4,3-b]azepine has a molecular weight of 192.31 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-propan-2-yl-4,5,6,7,8,9-hexahydro-3H-pyrido[4,3-b]azepine is sourced from PubChem (CID 126545167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).