10-nitro-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one

C10H10F3N3O3 — CID 102492249

IUPAC10-nitro-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one
SMILESO=c1cc(C(F)(F)F)c([N+](=O)[O-])c2n1CCCCN2
InChIInChI=1S/C10H10F3N3O3/c11-10(12,13)6-5-7(17)15-4-2-1-3-14-9(15)8(6)16(18)19/h5,14H,1-4H2
InChIKeyZIQXWTLBMYGRBC-UHFFFAOYSA-N
MW277.20 g/mol
LogP1.98
Rot. Bonds1

About 10-nitro-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one

10-nitro-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one (PubChem CID 102492249) has the molecular formula C10H10F3N3O3 and a molecular weight of 277.20 g/mol. Its IUPAC name is 10-nitro-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one.

Molecular Properties

Compound Name10-nitro-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one
PubChem CID102492249
Molecular FormulaC10H10F3N3O3
Molecular Weight277.20 g/mol
Exact Mass277.07
IUPAC Name10-nitro-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one
SMILESO=c1cc(C(F)(F)F)c([N+](=O)[O-])c2n1CCCCN2
InChIInChI=1S/C10H10F3N3O3/c11-10(12,13)6-5-7(17)15-4-2-1-3-14-9(15)8(6)16(18)19/h5,14H,1-4H2
InChIKeyZIQXWTLBMYGRBC-UHFFFAOYSA-N
XLogP1.98
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-nitro-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one?
The IUPAC name of 10-nitro-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one (CID 102492249) is 10-nitro-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one.
What is the SMILES notation for 10-nitro-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one?
The canonical SMILES for 10-nitro-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one is O=c1cc(C(F)(F)F)c([N+](=O)[O-])c2n1CCCCN2.
What is the InChIKey of 10-nitro-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one?
The InChIKey is ZIQXWTLBMYGRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O3/c11-10(12,13)6-5-7(17)15-4-2-1-3-14-9(15)8(6)16(18)19/h5,14H,1-4H2.
What are the key properties of 10-nitro-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one?
10-nitro-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one has a molecular weight of 277.20 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-nitro-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one is sourced from PubChem (CID 102492249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).