(14aS)-2-(3-methylbenzoyl)-10-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one

C27H27N3O3 — CID 138990177

IUPAC(14aS)-2-(3-methylbenzoyl)-10-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
SMILESCc1cccc(C(=O)N2CCN3CC(=O)Nc4cc(-c5ccccc5)ccc4OC[C@@H]3C2)c1
InChIInChI=1S/C27H27N3O3/c1-19-6-5-9-22(14-19)27(32)30-13-12-29-17-26(31)28-24-15-21(20-7-3-2-4-8-20)10-11-25(24)33-18-23(29)16-30/h2-11,14-15,23H,12-13,16-18H2,1H3,(H,28,31)/t23-/m0/s1
InChIKeyJIEPJGFADVFRDI-QHCPKHFHSA-N
MW441.53 g/mol
LogP3.82
Rot. Bonds2

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

(14aS)-2-(3-methylbenzoyl)-10-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one (PubChem CID 138990177) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is (14aS)-2-(3-methylbenzoyl)-10-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one.

Molecular Properties

Compound Name(14aS)-2-(3-methylbenzoyl)-10-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
PubChem CID138990177
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name(14aS)-2-(3-methylbenzoyl)-10-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one
SMILESCc1cccc(C(=O)N2CCN3CC(=O)Nc4cc(-c5ccccc5)ccc4OC[C@@H]3C2)c1
InChIInChI=1S/C27H27N3O3/c1-19-6-5-9-22(14-19)27(32)30-13-12-29-17-26(31)28-24-15-21(20-7-3-2-4-8-20)10-11-25(24)33-18-23(29)16-30/h2-11,14-15,23H,12-13,16-18H2,1H3,(H,28,31)/t23-/m0/s1
InChIKeyJIEPJGFADVFRDI-QHCPKHFHSA-N
XLogP3.82
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (14aS)-2-(3-methylbenzoyl)-10-phenyl-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-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)-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)-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-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
(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-(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-(3,5-dimethyl-1,2-oxazol-4-yl)-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 138990400
(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
7-[3-(3-methylphenyl)benzoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 131929939
(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

Frequently Asked Questions

What is the IUPAC name of (14aS)-2-(3-methylbenzoyl)-10-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one?
The IUPAC name of (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) is (14aS)-2-(3-methylbenzoyl)-10-phenyl-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-(3-methylbenzoyl)-10-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one?
The canonical SMILES for (14aS)-2-(3-methylbenzoyl)-10-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one is Cc1cccc(C(=O)N2CCN3CC(=O)Nc4cc(-c5ccccc5)ccc4OC[C@@H]3C2)c1.
What is the InChIKey of (14aS)-2-(3-methylbenzoyl)-10-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one?
The InChIKey is JIEPJGFADVFRDI-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-19-6-5-9-22(14-19)27(32)30-13-12-29-17-26(31)28-24-15-21(20-7-3-2-4-8-20)10-11-25(24)33-18-23(29)16-30/h2-11,14-15,23H,12-13,16-18H2,1H3,(H,28,31)/t23-/m0/s1.
What are the key properties of (14aS)-2-(3-methylbenzoyl)-10-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one?
(14aS)-2-(3-methylbenzoyl)-10-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one has a molecular weight of 441.53 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (14aS)-2-(3-methylbenzoyl)-10-phenyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonin-7-one is sourced from PubChem (CID 138990177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).