2-(3-amino-1-cyclononyl-5-fluoropiperidin-4-yl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-6-one

C22H39FN4O — CID 134340116

IUPAC2-(3-amino-1-cyclononyl-5-fluoropiperidin-4-yl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-6-one
SMILESNC1CN(C2CCCCCCCC2)CC(F)C1N1CCN2C(=O)CCCC2C1
InChIInChI=1S/C22H39FN4O/c23-19-15-26(17-8-5-3-1-2-4-6-9-17)16-20(24)22(19)25-12-13-27-18(14-25)10-7-11-21(27)28/h17-20,22H,1-16,24H2
InChIKeyAQKOPQHIGOKGCS-UHFFFAOYSA-N
MW394.58 g/mol
LogP2.54
Rot. Bonds2

About 2-(3-amino-1-cyclononyl-5-fluoropiperidin-4-yl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-6-one

2-(3-amino-1-cyclononyl-5-fluoropiperidin-4-yl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-6-one (PubChem CID 134340116) has the molecular formula C22H39FN4O and a molecular weight of 394.58 g/mol. Its IUPAC name is 2-(3-amino-1-cyclononyl-5-fluoropiperidin-4-yl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-(3-amino-1-cyclononyl-5-fluoropiperidin-4-yl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-6-one
PubChem CID134340116
Molecular FormulaC22H39FN4O
Molecular Weight394.58 g/mol
Exact Mass394.31
IUPAC Name2-(3-amino-1-cyclononyl-5-fluoropiperidin-4-yl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-6-one
SMILESNC1CN(C2CCCCCCCC2)CC(F)C1N1CCN2C(=O)CCCC2C1
InChIInChI=1S/C22H39FN4O/c23-19-15-26(17-8-5-3-1-2-4-6-9-17)16-20(24)22(19)25-12-13-27-18(14-25)10-7-11-21(27)28/h17-20,22H,1-16,24H2
InChIKeyAQKOPQHIGOKGCS-UHFFFAOYSA-N
XLogP2.54
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1-cyclononyl-5-fluoropiperidin-4-yl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-6-one?
The IUPAC name of 2-(3-amino-1-cyclononyl-5-fluoropiperidin-4-yl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-6-one (CID 134340116) is 2-(3-amino-1-cyclononyl-5-fluoropiperidin-4-yl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-(3-amino-1-cyclononyl-5-fluoropiperidin-4-yl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-(3-amino-1-cyclononyl-5-fluoropiperidin-4-yl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-6-one is NC1CN(C2CCCCCCCC2)CC(F)C1N1CCN2C(=O)CCCC2C1.
What is the InChIKey of 2-(3-amino-1-cyclononyl-5-fluoropiperidin-4-yl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-6-one?
The InChIKey is AQKOPQHIGOKGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39FN4O/c23-19-15-26(17-8-5-3-1-2-4-6-9-17)16-20(24)22(19)25-12-13-27-18(14-25)10-7-11-21(27)28/h17-20,22H,1-16,24H2.
What are the key properties of 2-(3-amino-1-cyclononyl-5-fluoropiperidin-4-yl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-6-one?
2-(3-amino-1-cyclononyl-5-fluoropiperidin-4-yl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-6-one has a molecular weight of 394.58 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1-cyclononyl-5-fluoropiperidin-4-yl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-6-one is sourced from PubChem (CID 134340116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).