(5S)-5-ethyl-3,4,5,6,7,8-hexahydroimidazo[4,5-d]azepine

C9H15N3 — CID 126493730

IUPAC(5S)-5-ethyl-3,4,5,6,7,8-hexahydroimidazo[4,5-d]azepine
SMILESCC[C@H]1Cc2[nH]cnc2CCN1
InChIInChI=1S/C9H15N3/c1-2-7-5-9-8(3-4-10-7)11-6-12-9/h6-7,10H,2-5H2,1H3,(H,11,12)/t7-/m0/s1
InChIKeyNHAOVFKPWAQILY-ZETCQYMHSA-N
MW165.24 g/mol
LogP0.88
Rot. Bonds1

About (5S)-5-ethyl-3,4,5,6,7,8-hexahydroimidazo[4,5-d]azepine

(5S)-5-ethyl-3,4,5,6,7,8-hexahydroimidazo[4,5-d]azepine (PubChem CID 126493730) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is (5S)-5-ethyl-3,4,5,6,7,8-hexahydroimidazo[4,5-d]azepine.

Molecular Properties

Compound Name(5S)-5-ethyl-3,4,5,6,7,8-hexahydroimidazo[4,5-d]azepine
PubChem CID126493730
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Name(5S)-5-ethyl-3,4,5,6,7,8-hexahydroimidazo[4,5-d]azepine
SMILESCC[C@H]1Cc2[nH]cnc2CCN1
InChIInChI=1S/C9H15N3/c1-2-7-5-9-8(3-4-10-7)11-6-12-9/h6-7,10H,2-5H2,1H3,(H,11,12)/t7-/m0/s1
InChIKeyNHAOVFKPWAQILY-ZETCQYMHSA-N
XLogP0.88
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethyl-3,4,5,6,7,8-hexahydroimidazo[4,5-d]azepine?
The IUPAC name of (5S)-5-ethyl-3,4,5,6,7,8-hexahydroimidazo[4,5-d]azepine (CID 126493730) is (5S)-5-ethyl-3,4,5,6,7,8-hexahydroimidazo[4,5-d]azepine.
What is the SMILES notation for (5S)-5-ethyl-3,4,5,6,7,8-hexahydroimidazo[4,5-d]azepine?
The canonical SMILES for (5S)-5-ethyl-3,4,5,6,7,8-hexahydroimidazo[4,5-d]azepine is CC[C@H]1Cc2[nH]cnc2CCN1.
What is the InChIKey of (5S)-5-ethyl-3,4,5,6,7,8-hexahydroimidazo[4,5-d]azepine?
The InChIKey is NHAOVFKPWAQILY-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15N3/c1-2-7-5-9-8(3-4-10-7)11-6-12-9/h6-7,10H,2-5H2,1H3,(H,11,12)/t7-/m0/s1.
What are the key properties of (5S)-5-ethyl-3,4,5,6,7,8-hexahydroimidazo[4,5-d]azepine?
(5S)-5-ethyl-3,4,5,6,7,8-hexahydroimidazo[4,5-d]azepine has a molecular weight of 165.24 g/mol, XLogP of 0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethyl-3,4,5,6,7,8-hexahydroimidazo[4,5-d]azepine is sourced from PubChem (CID 126493730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).