(14aR)-2-(3-chlorobenzoyl)-10-(2,4-difluorophenyl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one

C26H22ClF2N3O3 — CID 138990447

IUPAC(14aR)-2-(3-chlorobenzoyl)-10-(2,4-difluorophenyl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
SMILESO=C1CN2CCN(C(=O)c3cccc(Cl)c3)C[C@@H]2COc2ccc(-c3ccc(F)cc3F)cc2N1
InChIInChI=1S/C26H22ClF2N3O3/c27-18-3-1-2-17(10-18)26(34)32-9-8-31-14-25(33)30-23-11-16(21-6-5-19(28)12-22(21)29)4-7-24(23)35-15-20(31)13-32/h1-7,10-12,20H,8-9,13-15H2,(H,30,33)/t20-/m1/s1
InChIKeyFCBNCPHJKDIXDW-HXUWFJFHSA-N
MW497.93 g/mol
LogP4.44
Rot. Bonds2

About (14aR)-2-(3-chlorobenzoyl)-10-(2,4-difluorophenyl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one

(14aR)-2-(3-chlorobenzoyl)-10-(2,4-difluorophenyl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one (PubChem CID 138990447) has the molecular formula C26H22ClF2N3O3 and a molecular weight of 497.93 g/mol. Its IUPAC name is (14aR)-2-(3-chlorobenzoyl)-10-(2,4-difluorophenyl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one.

Molecular Properties

Compound Name(14aR)-2-(3-chlorobenzoyl)-10-(2,4-difluorophenyl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
PubChem CID138990447
Molecular FormulaC26H22ClF2N3O3
Molecular Weight497.93 g/mol
Exact Mass497.13
IUPAC Name(14aR)-2-(3-chlorobenzoyl)-10-(2,4-difluorophenyl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
SMILESO=C1CN2CCN(C(=O)c3cccc(Cl)c3)C[C@@H]2COc2ccc(-c3ccc(F)cc3F)cc2N1
InChIInChI=1S/C26H22ClF2N3O3/c27-18-3-1-2-17(10-18)26(34)32-9-8-31-14-25(33)30-23-11-16(21-6-5-19(28)12-22(21)29)4-7-24(23)35-15-20(31)13-32/h1-7,10-12,20H,8-9,13-15H2,(H,30,33)/t20-/m1/s1
InChIKeyFCBNCPHJKDIXDW-HXUWFJFHSA-N
XLogP4.44
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.93
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (14aR)-2-(3-chlorobenzoyl)-10-(2,4-difluorophenyl)-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

(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
(14aS)-2-(3-methylbenzoyl)-10-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
CID 138990177
(14aS)-2-benzoyl-10-propan-2-yl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
CID 138990249
(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)-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)-10-(2-methyl-1,2,4-triazol-3-yl)-2-(pyridine-4-carbonyl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
CID 138990298
(14aR)-10-(2-fluoro-3-pyridinyl)-7-oxo-N-propyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonine-2-carboxamide
CID 138990354
(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)-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
(14aR)-10-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-fluorophenyl)-7-oxo-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonine-2-carboxamide
CID 138990427
(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
(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

Frequently Asked Questions

What is the IUPAC name of (14aR)-2-(3-chlorobenzoyl)-10-(2,4-difluorophenyl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one?
The IUPAC name of (14aR)-2-(3-chlorobenzoyl)-10-(2,4-difluorophenyl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one (CID 138990447) is (14aR)-2-(3-chlorobenzoyl)-10-(2,4-difluorophenyl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one.
What is the SMILES notation for (14aR)-2-(3-chlorobenzoyl)-10-(2,4-difluorophenyl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one?
The canonical SMILES for (14aR)-2-(3-chlorobenzoyl)-10-(2,4-difluorophenyl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one is O=C1CN2CCN(C(=O)c3cccc(Cl)c3)C[C@@H]2COc2ccc(-c3ccc(F)cc3F)cc2N1.
What is the InChIKey of (14aR)-2-(3-chlorobenzoyl)-10-(2,4-difluorophenyl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one?
The InChIKey is FCBNCPHJKDIXDW-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H22ClF2N3O3/c27-18-3-1-2-17(10-18)26(34)32-9-8-31-14-25(33)30-23-11-16(21-6-5-19(28)12-22(21)29)4-7-24(23)35-15-20(31)13-32/h1-7,10-12,20H,8-9,13-15H2,(H,30,33)/t20-/m1/s1.
What are the key properties of (14aR)-2-(3-chlorobenzoyl)-10-(2,4-difluorophenyl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one?
(14aR)-2-(3-chlorobenzoyl)-10-(2,4-difluorophenyl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one has a molecular weight of 497.93 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (14aR)-2-(3-chlorobenzoyl)-10-(2,4-difluorophenyl)-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one is sourced from PubChem (CID 138990447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).