2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

C18H25N3O2 — CID 154564468

IUPAC2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESO=C(CN1CC[C@@H]2NCCC[C@@H]2C1)N1CCOc2ccccc21
InChIInChI=1S/C18H25N3O2/c22-18(21-10-11-23-17-6-2-1-5-16(17)21)13-20-9-7-15-14(12-20)4-3-8-19-15/h1-2,5-6,14-15,19H,3-4,7-13H2/t14-,15+/m1/s1
InChIKeyILEOQZXYPNRYFH-CABCVRRESA-N
MW315.42 g/mol
LogP1.49
Rot. Bonds2

About 2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (PubChem CID 154564468) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.

Molecular Properties

Compound Name2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
PubChem CID154564468
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESO=C(CN1CC[C@@H]2NCCC[C@@H]2C1)N1CCOc2ccccc21
InChIInChI=1S/C18H25N3O2/c22-18(21-10-11-23-17-6-2-1-5-16(17)21)13-20-9-7-15-14(12-20)4-3-8-19-15/h1-2,5-6,14-15,19H,3-4,7-13H2/t14-,15+/m1/s1
InChIKeyILEOQZXYPNRYFH-CABCVRRESA-N
XLogP1.49
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone with MolForge

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Related Compounds

1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
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2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 62838358
2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 72919963
azepan-2-yl(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 64563061
methyl 2-[[(1R,6S,8R)-3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-azabicyclo[4.2.0]octane-8-carbonyl]amino]acetate
CID 170507636
(3aS,7aS)-2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98412866
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-piperidin-4-ylethanone
CID 61260164
(1R,2S,8S,9S)-11-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164700013
1-morpholin-4-yl-2-(3-pyrrolidin-2-ylpiperidin-1-yl)ethanone
CID 60978297
1-(3,4-dihydro-2H-chromen-4-yl)-3-pyrrolidin-2-ylpiperidine
CID 60978283
1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 102892507
2-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 154570247

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The IUPAC name of 2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (CID 154564468) is 2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.
What is the SMILES notation for 2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The canonical SMILES for 2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is O=C(CN1CC[C@@H]2NCCC[C@@H]2C1)N1CCOc2ccccc21.
What is the InChIKey of 2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The InChIKey is ILEOQZXYPNRYFH-CABCVRRESA-N. The full InChI is InChI=1S/C18H25N3O2/c22-18(21-10-11-23-17-6-2-1-5-16(17)21)13-20-9-7-15-14(12-20)4-3-8-19-15/h1-2,5-6,14-15,19H,3-4,7-13H2/t14-,15+/m1/s1.
What are the key properties of 2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone has a molecular weight of 315.42 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is sourced from PubChem (CID 154564468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).