9-(1,5-dimethylpyrazole-3-carbonyl)-2-[(4-fluorophenyl)methyl]-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one

C21H26FN5O2 — CID 154582354

IUPAC9-(1,5-dimethylpyrazole-3-carbonyl)-2-[(4-fluorophenyl)methyl]-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one
SMILESCc1cc(C(=O)N2CCCN3CCN(Cc4ccc(F)cc4)C(=O)C3C2)nn1C
InChIInChI=1S/C21H26FN5O2/c1-15-12-18(23-24(15)2)20(28)26-9-3-8-25-10-11-27(21(29)19(25)14-26)13-16-4-6-17(22)7-5-16/h4-7,12,19H,3,8-11,13-14H2,1-2H3
InChIKeyAHPOICFCLPTPLD-UHFFFAOYSA-N
MW399.47 g/mol
LogP1.43
Rot. Bonds3

About 9-(1,5-dimethylpyrazole-3-carbonyl)-2-[(4-fluorophenyl)methyl]-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one

9-(1,5-dimethylpyrazole-3-carbonyl)-2-[(4-fluorophenyl)methyl]-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one (PubChem CID 154582354) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is 9-(1,5-dimethylpyrazole-3-carbonyl)-2-[(4-fluorophenyl)methyl]-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one.

Molecular Properties

Compound Name9-(1,5-dimethylpyrazole-3-carbonyl)-2-[(4-fluorophenyl)methyl]-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one
PubChem CID154582354
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC Name9-(1,5-dimethylpyrazole-3-carbonyl)-2-[(4-fluorophenyl)methyl]-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one
SMILESCc1cc(C(=O)N2CCCN3CCN(Cc4ccc(F)cc4)C(=O)C3C2)nn1C
InChIInChI=1S/C21H26FN5O2/c1-15-12-18(23-24(15)2)20(28)26-9-3-8-25-10-11-27(21(29)19(25)14-26)13-16-4-6-17(22)7-5-16/h4-7,12,19H,3,8-11,13-14H2,1-2H3
InChIKeyAHPOICFCLPTPLD-UHFFFAOYSA-N
XLogP1.43
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-(1,5-dimethylpyrazole-3-carbonyl)-2-[(4-fluorophenyl)methyl]-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-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 9-(1,5-dimethylpyrazole-3-carbonyl)-2-[(4-fluorophenyl)methyl]-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one?
The IUPAC name of 9-(1,5-dimethylpyrazole-3-carbonyl)-2-[(4-fluorophenyl)methyl]-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one (CID 154582354) is 9-(1,5-dimethylpyrazole-3-carbonyl)-2-[(4-fluorophenyl)methyl]-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one.
What is the SMILES notation for 9-(1,5-dimethylpyrazole-3-carbonyl)-2-[(4-fluorophenyl)methyl]-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one?
The canonical SMILES for 9-(1,5-dimethylpyrazole-3-carbonyl)-2-[(4-fluorophenyl)methyl]-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one is Cc1cc(C(=O)N2CCCN3CCN(Cc4ccc(F)cc4)C(=O)C3C2)nn1C.
What is the InChIKey of 9-(1,5-dimethylpyrazole-3-carbonyl)-2-[(4-fluorophenyl)methyl]-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one?
The InChIKey is AHPOICFCLPTPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O2/c1-15-12-18(23-24(15)2)20(28)26-9-3-8-25-10-11-27(21(29)19(25)14-26)13-16-4-6-17(22)7-5-16/h4-7,12,19H,3,8-11,13-14H2,1-2H3.
What are the key properties of 9-(1,5-dimethylpyrazole-3-carbonyl)-2-[(4-fluorophenyl)methyl]-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one?
9-(1,5-dimethylpyrazole-3-carbonyl)-2-[(4-fluorophenyl)methyl]-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one has a molecular weight of 399.47 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,5-dimethylpyrazole-3-carbonyl)-2-[(4-fluorophenyl)methyl]-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one is sourced from PubChem (CID 154582354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).