(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

C22H26FN5O3 — CID 138990354

IUPAC(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
SMILESCCCNC(=O)N1CCN2CC(=O)Nc3cc(-c4cccnc4F)ccc3OC[C@H]2C1
InChIInChI=1S/C22H26FN5O3/c1-2-7-25-22(30)28-10-9-27-13-20(29)26-18-11-15(17-4-3-8-24-21(17)23)5-6-19(18)31-14-16(27)12-28/h3-6,8,11,16H,2,7,9-10,12-14H2,1H3,(H,25,30)(H,26,29)/t16-/m1/s1
InChIKeyNYFVRNQNDAKEOM-MRXNPFEDSA-N
MW427.48 g/mol
LogP2.32
Rot. Bonds3

About (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

(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 (PubChem CID 138990354) has the molecular formula C22H26FN5O3 and a molecular weight of 427.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138990354
Molecular FormulaC22H26FN5O3
Molecular Weight427.48 g/mol
Exact Mass427.20
IUPAC Name(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
SMILESCCCNC(=O)N1CCN2CC(=O)Nc3cc(-c4cccnc4F)ccc3OC[C@H]2C1
InChIInChI=1S/C22H26FN5O3/c1-2-7-25-22(30)28-10-9-27-13-20(29)26-18-11-15(17-4-3-8-24-21(17)23)5-6-19(18)31-14-16(27)12-28/h3-6,8,11,16H,2,7,9-10,12-14H2,1H3,(H,25,30)(H,26,29)/t16-/m1/s1
InChIKeyNYFVRNQNDAKEOM-MRXNPFEDSA-N
XLogP2.32
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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)-10-(3,5-dimethyl-1,2-oxazol-4-yl)-7-oxo-N-propyl-3,4,6,8,14,14a-hexahydro-1H-pyrazino[2,1-c][1,4,7]benzoxadiazonine-2-carboxamide
CID 138990423
(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
(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)-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-(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)-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)-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
(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
(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)-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCNC(=O)N1CCN2CC(=O)Nc3cc(-c4cccnc4F)ccc3OC[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is NYFVRNQNDAKEOM-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26FN5O3/c1-2-7-25-22(30)28-10-9-27-13-20(29)26-18-11-15(17-4-3-8-24-21(17)23)5-6-19(18)31-14-16(27)12-28/h3-6,8,11,16H,2,7,9-10,12-14H2,1H3,(H,25,30)(H,26,29)/t16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 427.48 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138990354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).