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

C12H20N4O — CID 10513995

IUPAC3-hexyl-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol
SMILESCCCCCCn1cnc2c1NC=NCC2O
InChIInChI=1S/C12H20N4O/c1-2-3-4-5-6-16-9-15-11-10(17)7-13-8-14-12(11)16/h8-10,17H,2-7H2,1H3,(H,13,14)
InChIKeySTMONNTYIUSYFY-UHFFFAOYSA-N
MW236.32 g/mol
LogP1.95
Rot. Bonds5

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

3-hexyl-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol (PubChem CID 10513995) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 3-hexyl-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol.

Molecular Properties

Compound Name3-hexyl-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol
PubChem CID10513995
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name3-hexyl-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol
SMILESCCCCCCn1cnc2c1NC=NCC2O
InChIInChI=1S/C12H20N4O/c1-2-3-4-5-6-16-9-15-11-10(17)7-13-8-14-12(11)16/h8-10,17H,2-7H2,1H3,(H,13,14)
InChIKeySTMONNTYIUSYFY-UHFFFAOYSA-N
XLogP1.95
TPSA62.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.95
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-hexyl-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol?
The IUPAC name of 3-hexyl-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol (CID 10513995) is 3-hexyl-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol.
What is the SMILES notation for 3-hexyl-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol?
The canonical SMILES for 3-hexyl-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol is CCCCCCn1cnc2c1NC=NCC2O.
What is the InChIKey of 3-hexyl-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol?
The InChIKey is STMONNTYIUSYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-2-3-4-5-6-16-9-15-11-10(17)7-13-8-14-12(11)16/h8-10,17H,2-7H2,1H3,(H,13,14).
What are the key properties of 3-hexyl-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol?
3-hexyl-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol has a molecular weight of 236.32 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol is sourced from PubChem (CID 10513995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).