N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-2,6-difluorobenzamide;hydrochloride

C23H28ClF2N3O — CID 139703055

IUPACN-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-2,6-difluorobenzamide;hydrochloride
SMILESCl.O=C(NCCCCN1CCN2c3ccccc3CCC2C1)c1c(F)cccc1F
InChIInChI=1S/C23H27F2N3O.ClH/c24-19-7-5-8-20(25)22(19)23(29)26-12-3-4-13-27-14-15-28-18(16-27)11-10-17-6-1-2-9-21(17)28;/h1-2,5-9,18H,3-4,10-16H2,(H,26,29);1H
InChIKeyHQJYYQBIRQUZFB-UHFFFAOYSA-N
MW435.95 g/mol
LogP4.03
Rot. Bonds6

About N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-2,6-difluorobenzamide;hydrochloride

N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-2,6-difluorobenzamide;hydrochloride (PubChem CID 139703055) has the molecular formula C23H28ClF2N3O and a molecular weight of 435.95 g/mol. Its IUPAC name is N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-2,6-difluorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-2,6-difluorobenzamide;hydrochloride
PubChem CID139703055
Molecular FormulaC23H28ClF2N3O
Molecular Weight435.95 g/mol
Exact Mass435.19
IUPAC NameN-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-2,6-difluorobenzamide;hydrochloride
SMILESCl.O=C(NCCCCN1CCN2c3ccccc3CCC2C1)c1c(F)cccc1F
InChIInChI=1S/C23H27F2N3O.ClH/c24-19-7-5-8-20(25)22(19)23(29)26-12-3-4-13-27-14-15-28-18(16-27)11-10-17-6-1-2-9-21(17)28;/h1-2,5-9,18H,3-4,10-16H2,(H,26,29);1H
InChIKeyHQJYYQBIRQUZFB-UHFFFAOYSA-N
XLogP4.03
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-fluorobenzamide
CID 139703046
N-[2-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]-2,4-difluorobenzamide
CID 139703076
N-[4-[(4aR)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide
CID 11464115
N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-nitrobenzamide;dihydrochloride
CID 139703058
N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-3-methylthiophene-2-carboxamide;hydrochloride
CID 139703041
N-[2-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]-3-methylthiophene-2-carboxamide
CID 139703064
N-[4-[(4aS)-8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide
CID 11201601
N-[4-[(4aS)-10-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide
CID 11775107
2-[2-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]isoindole-1,3-dione
CID 139703019
(4aR)-3-(2-pyridin-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline
CID 125482012
3-[3-(5-fluoro-2-methylbenzimidazol-1-yl)propyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline
CID 67554634
(4aR)-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline
CID 151381048

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-2,6-difluorobenzamide;hydrochloride?
The IUPAC name of N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-2,6-difluorobenzamide;hydrochloride (CID 139703055) is N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-2,6-difluorobenzamide;hydrochloride.
What is the SMILES notation for N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-2,6-difluorobenzamide;hydrochloride?
The canonical SMILES for N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-2,6-difluorobenzamide;hydrochloride is Cl.O=C(NCCCCN1CCN2c3ccccc3CCC2C1)c1c(F)cccc1F.
What is the InChIKey of N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-2,6-difluorobenzamide;hydrochloride?
The InChIKey is HQJYYQBIRQUZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O.ClH/c24-19-7-5-8-20(25)22(19)23(29)26-12-3-4-13-27-14-15-28-18(16-27)11-10-17-6-1-2-9-21(17)28;/h1-2,5-9,18H,3-4,10-16H2,(H,26,29);1H.
What are the key properties of N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-2,6-difluorobenzamide;hydrochloride?
N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-2,6-difluorobenzamide;hydrochloride has a molecular weight of 435.95 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-2,6-difluorobenzamide;hydrochloride is sourced from PubChem (CID 139703055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).