7-Methyl-4-(3-pyrazin-2-yl-phenyl)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one

C21H15F3N4O — CID 22317715

IUPAC7-methyl-4-(3-pyrazin-2-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCC1=CC2=C(C=C1C(F)(F)F)NC(=O)CC(=N2)C3=CC=CC(=C3)C4=NC=CN=C4
InChIInChI=1S/C21H15F3N4O/c1-12-7-17-18(9-15(12)21(22,23)24)28-20(29)10-16(27-17)13-3-2-4-14(8-13)19-11-25-5-6-26-19/h2-9,11H,10H2,1H3,(H,28,29)
InChIKeyJNFNUQBEVWFFJC-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.20
Rot. Bonds2

About 7-Methyl-4-(3-pyrazin-2-yl-phenyl)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one

7-Methyl-4-(3-pyrazin-2-yl-phenyl)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one (PubChem CID 22317715) has the molecular formula C21H15F3N4O and a molecular weight of 396.40 g/mol. Its IUPAC name is 7-methyl-4-(3-pyrazin-2-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name7-Methyl-4-(3-pyrazin-2-yl-phenyl)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one
PubChem CID22317715
Molecular FormulaC21H15F3N4O
Molecular Weight396.40 g/mol
Exact Mass396.12
IUPAC Name7-methyl-4-(3-pyrazin-2-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCC1=CC2=C(C=C1C(F)(F)F)NC(=O)CC(=N2)C3=CC=CC(=C3)C4=NC=CN=C4
InChIInChI=1S/C21H15F3N4O/c1-12-7-17-18(9-15(12)21(22,23)24)28-20(29)10-16(27-17)13-3-2-4-14(8-13)19-11-25-5-6-26-19/h2-9,11H,10H2,1H3,(H,28,29)
InChIKeyJNFNUQBEVWFFJC-UHFFFAOYSA-N
XLogP3.20
TPSA67.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity638

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-Methyl-4-(3-pyrazin-2-yl-phenyl)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-Methyl-4-(3-pyrazin-2-yl-phenyl)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one?
The IUPAC name of 7-Methyl-4-(3-pyrazin-2-yl-phenyl)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one (CID 22317715) is 7-methyl-4-(3-pyrazin-2-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 7-Methyl-4-(3-pyrazin-2-yl-phenyl)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one?
The canonical SMILES for 7-Methyl-4-(3-pyrazin-2-yl-phenyl)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one is CC1=CC2=C(C=C1C(F)(F)F)NC(=O)CC(=N2)C3=CC=CC(=C3)C4=NC=CN=C4.
What is the InChIKey of 7-Methyl-4-(3-pyrazin-2-yl-phenyl)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one?
The InChIKey is JNFNUQBEVWFFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O/c1-12-7-17-18(9-15(12)21(22,23)24)28-20(29)10-16(27-17)13-3-2-4-14(8-13)19-11-25-5-6-26-19/h2-9,11H,10H2,1H3,(H,28,29).
What are the key properties of 7-Methyl-4-(3-pyrazin-2-yl-phenyl)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one?
7-Methyl-4-(3-pyrazin-2-yl-phenyl)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one has a molecular weight of 396.40 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-Methyl-4-(3-pyrazin-2-yl-phenyl)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one is sourced from PubChem (CID 22317715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).