8-[(4-fluorophenyl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine

C18H22FN3O — CID 97381652

IUPAC8-[(4-fluorophenyl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
SMILESC=CCOCc1ncn2c1CN(Cc1ccc(F)cc1)CCC2
InChIInChI=1S/C18H22FN3O/c1-2-10-23-13-17-18-12-21(8-3-9-22(18)14-20-17)11-15-4-6-16(19)7-5-15/h2,4-7,14H,1,3,8-13H2
InChIKeyCJQFUIMGHBEQEL-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.13
Rot. Bonds6

About 8-[(4-fluorophenyl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine

8-[(4-fluorophenyl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine (PubChem CID 97381652) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is 8-[(4-fluorophenyl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name8-[(4-fluorophenyl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
PubChem CID97381652
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name8-[(4-fluorophenyl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
SMILESC=CCOCc1ncn2c1CN(Cc1ccc(F)cc1)CCC2
InChIInChI=1S/C18H22FN3O/c1-2-10-23-13-17-18-12-21(8-3-9-22(18)14-20-17)11-15-4-6-16(19)7-5-15/h2,4-7,14H,1,3,8-13H2
InChIKeyCJQFUIMGHBEQEL-UHFFFAOYSA-N
XLogP3.13
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-fluorophenyl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The IUPAC name of 8-[(4-fluorophenyl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine (CID 97381652) is 8-[(4-fluorophenyl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine.
What is the SMILES notation for 8-[(4-fluorophenyl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The canonical SMILES for 8-[(4-fluorophenyl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine is C=CCOCc1ncn2c1CN(Cc1ccc(F)cc1)CCC2.
What is the InChIKey of 8-[(4-fluorophenyl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The InChIKey is CJQFUIMGHBEQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-2-10-23-13-17-18-12-21(8-3-9-22(18)14-20-17)11-15-4-6-16(19)7-5-15/h2,4-7,14H,1,3,8-13H2.
What are the key properties of 8-[(4-fluorophenyl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
8-[(4-fluorophenyl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine has a molecular weight of 315.39 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-fluorophenyl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine is sourced from PubChem (CID 97381652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).