1,5,6,7,8,9-hexahydroimidazo[4,5-h][3]benzazepine

C11H13N3 — CID 46873419

IUPAC1,5,6,7,8,9-hexahydroimidazo[4,5-h][3]benzazepine
SMILESc1nc2cc3c(cc2[nH]1)CCNCC3
InChIInChI=1S/C11H13N3/c1-3-12-4-2-9-6-11-10(5-8(1)9)13-7-14-11/h5-7,12H,1-4H2,(H,13,14)
InChIKeyQVXPMLBYVCEIJS-UHFFFAOYSA-N
MW187.25 g/mol
LogP1.25
Rot. Bonds

About 1,5,6,7,8,9-hexahydroimidazo[4,5-h][3]benzazepine

1,5,6,7,8,9-hexahydroimidazo[4,5-h][3]benzazepine (PubChem CID 46873419) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is 1,5,6,7,8,9-hexahydroimidazo[4,5-h][3]benzazepine.

Molecular Properties

Compound Name1,5,6,7,8,9-hexahydroimidazo[4,5-h][3]benzazepine
PubChem CID46873419
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Name1,5,6,7,8,9-hexahydroimidazo[4,5-h][3]benzazepine
SMILESc1nc2cc3c(cc2[nH]1)CCNCC3
InChIInChI=1S/C11H13N3/c1-3-12-4-2-9-6-11-10(5-8(1)9)13-7-14-11/h5-7,12H,1-4H2,(H,13,14)
InChIKeyQVXPMLBYVCEIJS-UHFFFAOYSA-N
XLogP1.25
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,5,6,7,8,9-hexahydroimidazo[4,5-h][3]benzazepine?
The IUPAC name of 1,5,6,7,8,9-hexahydroimidazo[4,5-h][3]benzazepine (CID 46873419) is 1,5,6,7,8,9-hexahydroimidazo[4,5-h][3]benzazepine.
What is the SMILES notation for 1,5,6,7,8,9-hexahydroimidazo[4,5-h][3]benzazepine?
The canonical SMILES for 1,5,6,7,8,9-hexahydroimidazo[4,5-h][3]benzazepine is c1nc2cc3c(cc2[nH]1)CCNCC3.
What is the InChIKey of 1,5,6,7,8,9-hexahydroimidazo[4,5-h][3]benzazepine?
The InChIKey is QVXPMLBYVCEIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3/c1-3-12-4-2-9-6-11-10(5-8(1)9)13-7-14-11/h5-7,12H,1-4H2,(H,13,14).
What are the key properties of 1,5,6,7,8,9-hexahydroimidazo[4,5-h][3]benzazepine?
1,5,6,7,8,9-hexahydroimidazo[4,5-h][3]benzazepine has a molecular weight of 187.25 g/mol, XLogP of 1.25, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,6,7,8,9-hexahydroimidazo[4,5-h][3]benzazepine is sourced from PubChem (CID 46873419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).