[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(1,8-naphthyridin-2-yl)methanone

C17H17N3O2 — CID 56866391

IUPAC[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(1,8-naphthyridin-2-yl)methanone
SMILESO=C(c1ccc2cccnc2n1)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C17H17N3O2/c21-17(13-4-3-10-2-1-7-18-16(10)19-13)20-8-11-12(9-20)15-6-5-14(11)22-15/h1-4,7,11-12,14-15H,5-6,8-9H2/t11-,12+,14+,15-
InChIKeyZISHQBUTPASBEZ-IKARSPCKSA-N
MW295.34 g/mol
LogP1.88
Rot. Bonds1

About [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(1,8-naphthyridin-2-yl)methanone

[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(1,8-naphthyridin-2-yl)methanone (PubChem CID 56866391) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(1,8-naphthyridin-2-yl)methanone.

Molecular Properties

Compound Name[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(1,8-naphthyridin-2-yl)methanone
PubChem CID56866391
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(1,8-naphthyridin-2-yl)methanone
SMILESO=C(c1ccc2cccnc2n1)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C17H17N3O2/c21-17(13-4-3-10-2-1-7-18-16(10)19-13)20-8-11-12(9-20)15-6-5-14(11)22-15/h1-4,7,11-12,14-15H,5-6,8-9H2/t11-,12+,14+,15-
InChIKeyZISHQBUTPASBEZ-IKARSPCKSA-N
XLogP1.88
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(1,8-naphthyridin-2-yl)methanone with MolForge

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Related Compounds

1-[(3aR,6aS)-2-(1,8-naphthyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopropylpropan-1-one
CID 167811149
[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-methoxy-3-pyridinyl)methanone
CID 56864464
N-[(1S,5R)-3-(5-ethylthiophene-2-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,8-naphthyridine-2-carboxamide
CID 138048512
N-cyclobutyl-1,8-naphthyridine-2-carboxamide
CID 177046765
(5-cyclopropyl-1,2-oxazol-3-yl)-[4-(1,8-naphthyridin-2-yl)piperidin-1-yl]methanone
CID 155799037
cis-(1S,2R)-2-methyl-N-[[1-(1,8-naphthyridine-2-carbonyl)piperidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 167876200
1,8-naphthyridin-2-yl-[4-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]methanone
CID 67171137
[3-(pyrimidin-2-ylamino)azetidin-1-yl]-quinolin-2-ylmethanone
CID 121187471
N-methyl-N-[[(2S)-oxan-2-yl]methyl]-1,8-naphthyridine-2-carboxamide
CID 95189773
1,2-dichloro-4-methylbenzene;1,8-naphthyridin-2-yl-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 143089165
4-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one
CID 154867937
[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone
CID 56872114

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(1,8-naphthyridin-2-yl)methanone?
The IUPAC name of [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(1,8-naphthyridin-2-yl)methanone (CID 56866391) is [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(1,8-naphthyridin-2-yl)methanone.
What is the SMILES notation for [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(1,8-naphthyridin-2-yl)methanone?
The canonical SMILES for [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(1,8-naphthyridin-2-yl)methanone is O=C(c1ccc2cccnc2n1)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2O1.
What is the InChIKey of [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(1,8-naphthyridin-2-yl)methanone?
The InChIKey is ZISHQBUTPASBEZ-IKARSPCKSA-N. The full InChI is InChI=1S/C17H17N3O2/c21-17(13-4-3-10-2-1-7-18-16(10)19-13)20-8-11-12(9-20)15-6-5-14(11)22-15/h1-4,7,11-12,14-15H,5-6,8-9H2/t11-,12+,14+,15-.
What are the key properties of [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(1,8-naphthyridin-2-yl)methanone?
[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(1,8-naphthyridin-2-yl)methanone has a molecular weight of 295.34 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(1,8-naphthyridin-2-yl)methanone is sourced from PubChem (CID 56866391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).