3-[(4-fluorophenyl)methyl]-1-methyl-5-phenyl-1,3,4-benzotriazepin-2-one

C22H18FN3O — CID 15678608

IUPAC3-[(4-fluorophenyl)methyl]-1-methyl-5-phenyl-1,3,4-benzotriazepin-2-one
SMILESCN1C(=O)N(Cc2ccc(F)cc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C22H18FN3O/c1-25-20-10-6-5-9-19(20)21(17-7-3-2-4-8-17)24-26(22(25)27)15-16-11-13-18(23)14-12-16/h2-14H,15H2,1H3
InChIKeyCMZMIJIXUSMHIQ-UHFFFAOYSA-N
MW359.40 g/mol
LogP4.65
Rot. Bonds3

About 3-[(4-fluorophenyl)methyl]-1-methyl-5-phenyl-1,3,4-benzotriazepin-2-one

3-[(4-fluorophenyl)methyl]-1-methyl-5-phenyl-1,3,4-benzotriazepin-2-one (PubChem CID 15678608) has the molecular formula C22H18FN3O and a molecular weight of 359.40 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-1-methyl-5-phenyl-1,3,4-benzotriazepin-2-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-1-methyl-5-phenyl-1,3,4-benzotriazepin-2-one
PubChem CID15678608
Molecular FormulaC22H18FN3O
Molecular Weight359.40 g/mol
Exact Mass359.14
IUPAC Name3-[(4-fluorophenyl)methyl]-1-methyl-5-phenyl-1,3,4-benzotriazepin-2-one
SMILESCN1C(=O)N(Cc2ccc(F)cc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C22H18FN3O/c1-25-20-10-6-5-9-19(20)21(17-7-3-2-4-8-17)24-26(22(25)27)15-16-11-13-18(23)14-12-16/h2-14H,15H2,1H3
InChIKeyCMZMIJIXUSMHIQ-UHFFFAOYSA-N
XLogP4.65
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-1-methyl-5-phenyl-1,3,4-benzotriazepin-2-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-1-methyl-5-phenyl-1,3,4-benzotriazepin-2-one (CID 15678608) is 3-[(4-fluorophenyl)methyl]-1-methyl-5-phenyl-1,3,4-benzotriazepin-2-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-1-methyl-5-phenyl-1,3,4-benzotriazepin-2-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-1-methyl-5-phenyl-1,3,4-benzotriazepin-2-one is CN1C(=O)N(Cc2ccc(F)cc2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-1-methyl-5-phenyl-1,3,4-benzotriazepin-2-one?
The InChIKey is CMZMIJIXUSMHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O/c1-25-20-10-6-5-9-19(20)21(17-7-3-2-4-8-17)24-26(22(25)27)15-16-11-13-18(23)14-12-16/h2-14H,15H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-1-methyl-5-phenyl-1,3,4-benzotriazepin-2-one?
3-[(4-fluorophenyl)methyl]-1-methyl-5-phenyl-1,3,4-benzotriazepin-2-one has a molecular weight of 359.40 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-1-methyl-5-phenyl-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 15678608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).