1-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-(2-methoxyphenoxy)ethanone

C19H28N2O3 — CID 110140771

IUPAC1-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-(2-methoxyphenoxy)ethanone
SMILESCOc1ccccc1OCC(=O)N1CCC[C@]2(C)NCCCC[C@H]12
InChIInChI=1S/C19H28N2O3/c1-19-11-7-13-21(17(19)10-5-6-12-20-19)18(22)14-24-16-9-4-3-8-15(16)23-2/h3-4,8-9,17,20H,5-7,10-14H2,1-2H3/t17-,19-/m0/s1
InChIKeyZFCCBWZATIJAPB-HKUYNNGSSA-N
MW332.44 g/mol
LogP2.60
Rot. Bonds4

About 1-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-(2-methoxyphenoxy)ethanone

1-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-(2-methoxyphenoxy)ethanone (PubChem CID 110140771) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-(2-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-(2-methoxyphenoxy)ethanone
PubChem CID110140771
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name1-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-(2-methoxyphenoxy)ethanone
SMILESCOc1ccccc1OCC(=O)N1CCC[C@]2(C)NCCCC[C@H]12
InChIInChI=1S/C19H28N2O3/c1-19-11-7-13-21(17(19)10-5-6-12-20-19)18(22)14-24-16-9-4-3-8-15(16)23-2/h3-4,8-9,17,20H,5-7,10-14H2,1-2H3/t17-,19-/m0/s1
InChIKeyZFCCBWZATIJAPB-HKUYNNGSSA-N
XLogP2.60
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-(2-methoxyphenoxy)ethanone with MolForge

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Related Compounds

1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-(2,6-dimethoxyphenoxy)ethanone
CID 110141356
1-[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-2-methoxyethanone
CID 110138296
1-[2-(aminomethyl)piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone;hydrochloride
CID 119466153
3-[(2S)-1-[2-(2-methoxyphenoxy)acetyl]piperidin-2-yl]propanoic acid
CID 125148961
2-[2-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one
CID 110141038
2-(2-methoxyphenoxy)-1-(2,5,5-trimethylpiperazin-1-yl)ethanone
CID 82251019
1-[(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 29339333
2-(2-methoxyphenoxy)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119469956
tert-butyl 2-[1-[2-(2-methoxyphenoxy)acetyl]piperidin-2-yl]pyrrolidine-1-carboxylate
CID 47088995
4-[2-(2-methoxyphenoxy)acetyl]-3,3-dimethylpiperazin-2-one
CID 63362344
2-(2-methoxyphenoxy)-1-[(2R)-2-(3-methoxyphenyl)piperidin-1-yl]ethanone
CID 124843390
1-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 97026017

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-(2-methoxyphenoxy)ethanone?
The IUPAC name of 1-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-(2-methoxyphenoxy)ethanone (CID 110140771) is 1-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-(2-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-(2-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-(2-methoxyphenoxy)ethanone is COc1ccccc1OCC(=O)N1CCC[C@]2(C)NCCCC[C@H]12.
What is the InChIKey of 1-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-(2-methoxyphenoxy)ethanone?
The InChIKey is ZFCCBWZATIJAPB-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-19-11-7-13-21(17(19)10-5-6-12-20-19)18(22)14-24-16-9-4-3-8-15(16)23-2/h3-4,8-9,17,20H,5-7,10-14H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of 1-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-(2-methoxyphenoxy)ethanone?
1-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-(2-methoxyphenoxy)ethanone has a molecular weight of 332.44 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,9aS)-4a-methyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-(2-methoxyphenoxy)ethanone is sourced from PubChem (CID 110140771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).