(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

C26H24F2N4O3 — CID 138990463

IUPAC(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
SMILESO=C1CN2CCN(C(=O)Nc3ccccc3)C[C@@H]2COc2ccc(-c3ccc(F)cc3F)cc2N1
InChIInChI=1S/C26H24F2N4O3/c27-18-7-8-21(22(28)13-18)17-6-9-24-23(12-17)30-25(33)15-31-10-11-32(14-20(31)16-35-24)26(34)29-19-4-2-1-3-5-19/h1-9,12-13,20H,10-11,14-16H2,(H,29,34)(H,30,33)/t20-/m1/s1
InChIKeyLLIBVVAGUFOJMC-HXUWFJFHSA-N
MW478.50 g/mol
LogP4.18
Rot. Bonds2

About (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

(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 (PubChem CID 138990463) has the molecular formula C26H24F2N4O3 and a molecular weight of 478.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138990463
Molecular FormulaC26H24F2N4O3
Molecular Weight478.50 g/mol
Exact Mass478.18
IUPAC Name(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
SMILESO=C1CN2CCN(C(=O)Nc3ccccc3)C[C@@H]2COc2ccc(-c3ccc(F)cc3F)cc2N1
InChIInChI=1S/C26H24F2N4O3/c27-18-7-8-21(22(28)13-18)17-6-9-24-23(12-17)30-25(33)15-31-10-11-32(14-20(31)16-35-24)26(34)29-19-4-2-1-3-5-19/h1-9,12-13,20H,10-11,14-16H2,(H,29,34)(H,30,33)/t20-/m1/s1
InChIKeyLLIBVVAGUFOJMC-HXUWFJFHSA-N
XLogP4.18
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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-methylbenzoyl)-10-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
CID 138990177
(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)-N-cyclopropyl-10-(3-methoxyphenyl)-7-oxo-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonine-2-carboxamide
CID 138990498
(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
(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
(14aR)-N-cyclopropyl-10-(3,5-dimethyl-1,2-oxazol-4-yl)-7-oxo-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonine-2-carboxamide
CID 138990422
(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-(3-methoxyphenyl)-2-propanoyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
CID 138990469
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1CN2CCN(C(=O)Nc3ccccc3)C[C@@H]2COc2ccc(-c3ccc(F)cc3F)cc2N1.
What is the InChIKey of (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?
The InChIKey is LLIBVVAGUFOJMC-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H24F2N4O3/c27-18-7-8-21(22(28)13-18)17-6-9-24-23(12-17)30-25(33)15-31-10-11-32(14-20(31)16-35-24)26(34)29-19-4-2-1-3-5-19/h1-9,12-13,20H,10-11,14-16H2,(H,29,34)(H,30,33)/t20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 478.50 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138990463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).