3-amino-1-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one

C17H14F3N3O — CID 22472904

IUPAC3-amino-1-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(N)N=C(c2cccc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C17H14F3N3O/c1-23-13-8-3-2-7-12(13)14(22-15(21)16(23)24)10-5-4-6-11(9-10)17(18,19)20/h2-9,15H,21H2,1H3
InChIKeyABEKYAOKWCKBDC-UHFFFAOYSA-N
MW333.31 g/mol
LogP2.80
Rot. Bonds1

About 3-amino-1-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one

3-amino-1-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one (PubChem CID 22472904) has the molecular formula C17H14F3N3O and a molecular weight of 333.31 g/mol. Its IUPAC name is 3-amino-1-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-amino-1-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one
PubChem CID22472904
Molecular FormulaC17H14F3N3O
Molecular Weight333.31 g/mol
Exact Mass333.11
IUPAC Name3-amino-1-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(N)N=C(c2cccc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C17H14F3N3O/c1-23-13-8-3-2-7-12(13)14(22-15(21)16(23)24)10-5-4-6-11(9-10)17(18,19)20/h2-9,15H,21H2,1H3
InChIKeyABEKYAOKWCKBDC-UHFFFAOYSA-N
XLogP2.80
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 3-amino-1-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one (CID 22472904) is 3-amino-1-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-amino-1-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-amino-1-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one is CN1C(=O)C(N)N=C(c2cccc(C(F)(F)F)c2)c2ccccc21.
What is the InChIKey of 3-amino-1-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one?
The InChIKey is ABEKYAOKWCKBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O/c1-23-13-8-3-2-7-12(13)14(22-15(21)16(23)24)10-5-4-6-11(9-10)17(18,19)20/h2-9,15H,21H2,1H3.
What are the key properties of 3-amino-1-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one?
3-amino-1-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one has a molecular weight of 333.31 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 22472904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).