1-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one

C9H8F3N3O — CID 151221281

IUPAC1-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one
SMILESO=C1NCCN(C(F)(F)F)c2ncccc21
InChIInChI=1S/C9H8F3N3O/c10-9(11,12)15-5-4-14-8(16)6-2-1-3-13-7(6)15/h1-3H,4-5H2,(H,14,16)
InChIKeyNMILEISFTFEWNV-UHFFFAOYSA-N
MW231.18 g/mol
LogP1.15
Rot. Bonds

About 1-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one

1-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one (PubChem CID 151221281) has the molecular formula C9H8F3N3O and a molecular weight of 231.18 g/mol. Its IUPAC name is 1-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name1-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one
PubChem CID151221281
Molecular FormulaC9H8F3N3O
Molecular Weight231.18 g/mol
Exact Mass231.06
IUPAC Name1-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one
SMILESO=C1NCCN(C(F)(F)F)c2ncccc21
InChIInChI=1S/C9H8F3N3O/c10-9(11,12)15-5-4-14-8(16)6-2-1-3-13-7(6)15/h1-3H,4-5H2,(H,14,16)
InChIKeyNMILEISFTFEWNV-UHFFFAOYSA-N
XLogP1.15
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.18
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one?
The IUPAC name of 1-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one (CID 151221281) is 1-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one.
What is the SMILES notation for 1-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one?
The canonical SMILES for 1-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one is O=C1NCCN(C(F)(F)F)c2ncccc21.
What is the InChIKey of 1-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one?
The InChIKey is NMILEISFTFEWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O/c10-9(11,12)15-5-4-14-8(16)6-2-1-3-13-7(6)15/h1-3H,4-5H2,(H,14,16).
What are the key properties of 1-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one?
1-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one has a molecular weight of 231.18 g/mol, XLogP of 1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)-3,4-dihydro-2H-pyrido[2,3-e][1,4]diazepin-5-one is sourced from PubChem (CID 151221281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).