3-(4-fluorophenyl)-1,6-dimethyl-5-phenyl-1,3,4-benzotriazepin-2-one

C22H18FN3O — CID 67909921

IUPAC3-(4-fluorophenyl)-1,6-dimethyl-5-phenyl-1,3,4-benzotriazepin-2-one
SMILESCc1cccc2c1C(c1ccccc1)=NN(c1ccc(F)cc1)C(=O)N2C
InChIInChI=1S/C22H18FN3O/c1-15-7-6-10-19-20(15)21(16-8-4-3-5-9-16)24-26(22(27)25(19)2)18-13-11-17(23)12-14-18/h3-14H,1-2H3
InChIKeyBFGUDFFPQBBULG-UHFFFAOYSA-N
MW359.40 g/mol
LogP4.96
Rot. Bonds2

About 3-(4-fluorophenyl)-1,6-dimethyl-5-phenyl-1,3,4-benzotriazepin-2-one

3-(4-fluorophenyl)-1,6-dimethyl-5-phenyl-1,3,4-benzotriazepin-2-one (PubChem CID 67909921) has the molecular formula C22H18FN3O and a molecular weight of 359.40 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1,6-dimethyl-5-phenyl-1,3,4-benzotriazepin-2-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1,6-dimethyl-5-phenyl-1,3,4-benzotriazepin-2-one
PubChem CID67909921
Molecular FormulaC22H18FN3O
Molecular Weight359.40 g/mol
Exact Mass359.14
IUPAC Name3-(4-fluorophenyl)-1,6-dimethyl-5-phenyl-1,3,4-benzotriazepin-2-one
SMILESCc1cccc2c1C(c1ccccc1)=NN(c1ccc(F)cc1)C(=O)N2C
InChIInChI=1S/C22H18FN3O/c1-15-7-6-10-19-20(15)21(16-8-4-3-5-9-16)24-26(22(27)25(19)2)18-13-11-17(23)12-14-18/h3-14H,1-2H3
InChIKeyBFGUDFFPQBBULG-UHFFFAOYSA-N
XLogP4.96
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1,6-dimethyl-5-phenyl-1,3,4-benzotriazepin-2-one?
The IUPAC name of 3-(4-fluorophenyl)-1,6-dimethyl-5-phenyl-1,3,4-benzotriazepin-2-one (CID 67909921) is 3-(4-fluorophenyl)-1,6-dimethyl-5-phenyl-1,3,4-benzotriazepin-2-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1,6-dimethyl-5-phenyl-1,3,4-benzotriazepin-2-one?
The canonical SMILES for 3-(4-fluorophenyl)-1,6-dimethyl-5-phenyl-1,3,4-benzotriazepin-2-one is Cc1cccc2c1C(c1ccccc1)=NN(c1ccc(F)cc1)C(=O)N2C.
What is the InChIKey of 3-(4-fluorophenyl)-1,6-dimethyl-5-phenyl-1,3,4-benzotriazepin-2-one?
The InChIKey is BFGUDFFPQBBULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O/c1-15-7-6-10-19-20(15)21(16-8-4-3-5-9-16)24-26(22(27)25(19)2)18-13-11-17(23)12-14-18/h3-14H,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-1,6-dimethyl-5-phenyl-1,3,4-benzotriazepin-2-one?
3-(4-fluorophenyl)-1,6-dimethyl-5-phenyl-1,3,4-benzotriazepin-2-one has a molecular weight of 359.40 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1,6-dimethyl-5-phenyl-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 67909921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).