6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-12-ol

C13H16N2O — CID 54468429

IUPAC6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-12-ol
SMILESOC1c2ccccc2N=C2CCCCCN21
InChIInChI=1S/C13H16N2O/c16-13-10-6-3-4-7-11(10)14-12-8-2-1-5-9-15(12)13/h3-4,6-7,13,16H,1-2,5,8-9H2
InChIKeyXGPIUJUIVKHCMU-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.60
Rot. Bonds

About 6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-12-ol

6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-12-ol (PubChem CID 54468429) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-12-ol.

Molecular Properties

Compound Name6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-12-ol
PubChem CID54468429
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-12-ol
SMILESOC1c2ccccc2N=C2CCCCCN21
InChIInChI=1S/C13H16N2O/c16-13-10-6-3-4-7-11(10)14-12-8-2-1-5-9-15(12)13/h3-4,6-7,13,16H,1-2,5,8-9H2
InChIKeyXGPIUJUIVKHCMU-UHFFFAOYSA-N
XLogP2.60
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-12-ol?
The IUPAC name of 6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-12-ol (CID 54468429) is 6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-12-ol.
What is the SMILES notation for 6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-12-ol?
The canonical SMILES for 6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-12-ol is OC1c2ccccc2N=C2CCCCCN21.
What is the InChIKey of 6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-12-ol?
The InChIKey is XGPIUJUIVKHCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c16-13-10-6-3-4-7-11(10)14-12-8-2-1-5-9-15(12)13/h3-4,6-7,13,16H,1-2,5,8-9H2.
What are the key properties of 6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-12-ol?
6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-12-ol has a molecular weight of 216.28 g/mol, XLogP of 2.60, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-12-ol is sourced from PubChem (CID 54468429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).