2-(5-fluoro-2-methylphenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione

C16H19FN2O2 — CID 79916215

IUPAC2-(5-fluoro-2-methylphenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
SMILESCc1ccc(F)cc1N1CCC(=O)N2CCCCC2C1=O
InChIInChI=1S/C16H19FN2O2/c1-11-5-6-12(17)10-14(11)19-9-7-15(20)18-8-3-2-4-13(18)16(19)21/h5-6,10,13H,2-4,7-9H2,1H3
InChIKeyFCEOUDOYCANCLS-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.25
Rot. Bonds1

About 2-(5-fluoro-2-methylphenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione

2-(5-fluoro-2-methylphenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione (PubChem CID 79916215) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-(5-fluoro-2-methylphenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione.

Molecular Properties

Compound Name2-(5-fluoro-2-methylphenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
PubChem CID79916215
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Name2-(5-fluoro-2-methylphenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
SMILESCc1ccc(F)cc1N1CCC(=O)N2CCCCC2C1=O
InChIInChI=1S/C16H19FN2O2/c1-11-5-6-12(17)10-14(11)19-9-7-15(20)18-8-3-2-4-13(18)16(19)21/h5-6,10,13H,2-4,7-9H2,1H3
InChIKeyFCEOUDOYCANCLS-UHFFFAOYSA-N
XLogP2.25
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-methylphenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
The IUPAC name of 2-(5-fluoro-2-methylphenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione (CID 79916215) is 2-(5-fluoro-2-methylphenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione.
What is the SMILES notation for 2-(5-fluoro-2-methylphenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
The canonical SMILES for 2-(5-fluoro-2-methylphenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione is Cc1ccc(F)cc1N1CCC(=O)N2CCCCC2C1=O.
What is the InChIKey of 2-(5-fluoro-2-methylphenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
The InChIKey is FCEOUDOYCANCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2/c1-11-5-6-12(17)10-14(11)19-9-7-15(20)18-8-3-2-4-13(18)16(19)21/h5-6,10,13H,2-4,7-9H2,1H3.
What are the key properties of 2-(5-fluoro-2-methylphenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
2-(5-fluoro-2-methylphenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione has a molecular weight of 290.34 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-methylphenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione is sourced from PubChem (CID 79916215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).