2-[[8-[(4-fluorophenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol

C17H22FN3O2 — CID 97381664

IUPAC2-[[8-[(4-fluorophenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol
SMILESOCCOCc1ncn2c1CN(Cc1ccc(F)cc1)CCC2
InChIInChI=1S/C17H22FN3O2/c18-15-4-2-14(3-5-15)10-20-6-1-7-21-13-19-16(17(21)11-20)12-23-9-8-22/h2-5,13,22H,1,6-12H2
InChIKeyQHTIDRMIDWJNPH-UHFFFAOYSA-N
MW319.38 g/mol
LogP1.94
Rot. Bonds6

About 2-[[8-[(4-fluorophenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol

2-[[8-[(4-fluorophenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol (PubChem CID 97381664) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-[[8-[(4-fluorophenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol.

Molecular Properties

Compound Name2-[[8-[(4-fluorophenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol
PubChem CID97381664
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC Name2-[[8-[(4-fluorophenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol
SMILESOCCOCc1ncn2c1CN(Cc1ccc(F)cc1)CCC2
InChIInChI=1S/C17H22FN3O2/c18-15-4-2-14(3-5-15)10-20-6-1-7-21-13-19-16(17(21)11-20)12-23-9-8-22/h2-5,13,22H,1,6-12H2
InChIKeyQHTIDRMIDWJNPH-UHFFFAOYSA-N
XLogP1.94
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.94
H-Bond Donors ≤ 51
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 2-[[8-[(4-fluorophenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol?
The IUPAC name of 2-[[8-[(4-fluorophenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol (CID 97381664) is 2-[[8-[(4-fluorophenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol.
What is the SMILES notation for 2-[[8-[(4-fluorophenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol?
The canonical SMILES for 2-[[8-[(4-fluorophenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol is OCCOCc1ncn2c1CN(Cc1ccc(F)cc1)CCC2.
What is the InChIKey of 2-[[8-[(4-fluorophenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol?
The InChIKey is QHTIDRMIDWJNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O2/c18-15-4-2-14(3-5-15)10-20-6-1-7-21-13-19-16(17(21)11-20)12-23-9-8-22/h2-5,13,22H,1,6-12H2.
What are the key properties of 2-[[8-[(4-fluorophenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol?
2-[[8-[(4-fluorophenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol has a molecular weight of 319.38 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[(4-fluorophenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol is sourced from PubChem (CID 97381664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).