(14aS)-2-(4-fluorophenyl)sulfonyl-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one

C24H23FN4O4S — CID 138990381

IUPAC(14aS)-2-(4-fluorophenyl)sulfonyl-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
SMILESO=C1CN2CCN(S(=O)(=O)c3ccc(F)cc3)C[C@H]2COc2ccc(-c3cccnc3)cc2N1
InChIInChI=1S/C24H23FN4O4S/c25-19-4-6-21(7-5-19)34(31,32)29-11-10-28-15-24(30)27-22-12-17(18-2-1-9-26-13-18)3-8-23(22)33-16-20(28)14-29/h1-9,12-13,20H,10-11,14-16H2,(H,27,30)/t20-/m0/s1
InChIKeyGKTAEKSPYJWTIG-FQEVSTJZSA-N
MW482.54 g/mol
LogP2.59
Rot. Bonds3

About (14aS)-2-(4-fluorophenyl)sulfonyl-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one

(14aS)-2-(4-fluorophenyl)sulfonyl-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one (PubChem CID 138990381) has the molecular formula C24H23FN4O4S and a molecular weight of 482.54 g/mol. Its IUPAC name is (14aS)-2-(4-fluorophenyl)sulfonyl-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one.

Molecular Properties

Compound Name(14aS)-2-(4-fluorophenyl)sulfonyl-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
PubChem CID138990381
Molecular FormulaC24H23FN4O4S
Molecular Weight482.54 g/mol
Exact Mass482.14
IUPAC Name(14aS)-2-(4-fluorophenyl)sulfonyl-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
SMILESO=C1CN2CCN(S(=O)(=O)c3ccc(F)cc3)C[C@H]2COc2ccc(-c3cccnc3)cc2N1
InChIInChI=1S/C24H23FN4O4S/c25-19-4-6-21(7-5-19)34(31,32)29-11-10-28-15-24(30)27-22-12-17(18-2-1-9-26-13-18)3-8-23(22)33-16-20(28)14-29/h1-9,12-13,20H,10-11,14-16H2,(H,27,30)/t20-/m0/s1
InChIKeyGKTAEKSPYJWTIG-FQEVSTJZSA-N
XLogP2.59
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (14aS)-2-(4-fluorophenyl)sulfonyl-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one with MolForge

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Related Compounds

(14aS)-2-(4-methoxyphenyl)sulfonyl-10-(1-methylpyrazol-4-yl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
CID 138990226
(14aS)-2-(3-chlorophenyl)sulfonyl-10-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
CID 138990189
(14aR)-2-(3-chlorophenyl)sulfonyl-10-(2-fluoro-3-pyridinyl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
CID 138990351
(14aS)-7-oxo-N-propyl-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonine-2-carboxamide
CID 138990384
(14aS)-2-(2-methoxybenzoyl)-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
CID 138990373
(14aR)-10-(3-methoxyphenyl)-2-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
CID 138990490
(14aS)-10-phenyl-2-(1,3-thiazole-2-carbonyl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
CID 138990168
(14aR)-2-(cyclopentanecarbonyl)-10-(3-methoxyphenyl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
CID 138990474
(14aR)-10-(2,4-difluorophenyl)-7-oxo-N-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonine-2-carboxamide
CID 138990463
(14aR)-10-(3-methoxyphenyl)-2-propanoyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
CID 138990469
7-[4-(3-fluorophenyl)phenyl]sulfonyl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 171385291
2-[(3S)-1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 92570977

Frequently Asked Questions

What is the IUPAC name of (14aS)-2-(4-fluorophenyl)sulfonyl-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one?
The IUPAC name of (14aS)-2-(4-fluorophenyl)sulfonyl-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one (CID 138990381) is (14aS)-2-(4-fluorophenyl)sulfonyl-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one.
What is the SMILES notation for (14aS)-2-(4-fluorophenyl)sulfonyl-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one?
The canonical SMILES for (14aS)-2-(4-fluorophenyl)sulfonyl-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one is O=C1CN2CCN(S(=O)(=O)c3ccc(F)cc3)C[C@H]2COc2ccc(-c3cccnc3)cc2N1.
What is the InChIKey of (14aS)-2-(4-fluorophenyl)sulfonyl-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one?
The InChIKey is GKTAEKSPYJWTIG-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H23FN4O4S/c25-19-4-6-21(7-5-19)34(31,32)29-11-10-28-15-24(30)27-22-12-17(18-2-1-9-26-13-18)3-8-23(22)33-16-20(28)14-29/h1-9,12-13,20H,10-11,14-16H2,(H,27,30)/t20-/m0/s1.
What are the key properties of (14aS)-2-(4-fluorophenyl)sulfonyl-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one?
(14aS)-2-(4-fluorophenyl)sulfonyl-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one has a molecular weight of 482.54 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (14aS)-2-(4-fluorophenyl)sulfonyl-10-pyridin-3-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one is sourced from PubChem (CID 138990381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).