3-heptyl-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol

C13H22N4O — CID 10562655

IUPAC3-heptyl-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol
SMILESCCCCCCCn1cnc2c1NC=NCC2O
InChIInChI=1S/C13H22N4O/c1-2-3-4-5-6-7-17-10-16-12-11(18)8-14-9-15-13(12)17/h9-11,18H,2-8H2,1H3,(H,14,15)
InChIKeyJCNDIMKNQVCGOD-UHFFFAOYSA-N
MW250.35 g/mol
LogP2.34
Rot. Bonds6

About 3-heptyl-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol

3-heptyl-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol (PubChem CID 10562655) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 3-heptyl-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol.

Molecular Properties

Compound Name3-heptyl-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol
PubChem CID10562655
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name3-heptyl-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol
SMILESCCCCCCCn1cnc2c1NC=NCC2O
InChIInChI=1S/C13H22N4O/c1-2-3-4-5-6-7-17-10-16-12-11(18)8-14-9-15-13(12)17/h9-11,18H,2-8H2,1H3,(H,14,15)
InChIKeyJCNDIMKNQVCGOD-UHFFFAOYSA-N
XLogP2.34
TPSA62.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-heptyl-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol?
The IUPAC name of 3-heptyl-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol (CID 10562655) is 3-heptyl-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol.
What is the SMILES notation for 3-heptyl-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol?
The canonical SMILES for 3-heptyl-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol is CCCCCCCn1cnc2c1NC=NCC2O.
What is the InChIKey of 3-heptyl-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol?
The InChIKey is JCNDIMKNQVCGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-2-3-4-5-6-7-17-10-16-12-11(18)8-14-9-15-13(12)17/h9-11,18H,2-8H2,1H3,(H,14,15).
What are the key properties of 3-heptyl-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol?
3-heptyl-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol has a molecular weight of 250.35 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol is sourced from PubChem (CID 10562655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).