1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-3-thiophen-2-ylpropan-1-one

C16H24N2OS — CID 110124472

IUPAC1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)N1CCCC[C@H]2CNCC[C@H]21
InChIInChI=1S/C16H24N2OS/c19-16(7-6-14-5-3-11-20-14)18-10-2-1-4-13-12-17-9-8-15(13)18/h3,5,11,13,15,17H,1-2,4,6-10,12H2/t13-,15+/m0/s1
InChIKeyAFALJSOUUWKBBB-DZGCQCFKSA-N
MW292.45 g/mol
LogP2.67
Rot. Bonds3

About 1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-3-thiophen-2-ylpropan-1-one

1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 110124472) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-3-thiophen-2-ylpropan-1-one
PubChem CID110124472
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)N1CCCC[C@H]2CNCC[C@H]21
InChIInChI=1S/C16H24N2OS/c19-16(7-6-14-5-3-11-20-14)18-10-2-1-4-13-12-17-9-8-15(13)18/h3,5,11,13,15,17H,1-2,4,6-10,12H2/t13-,15+/m0/s1
InChIKeyAFALJSOUUWKBBB-DZGCQCFKSA-N
XLogP2.67
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-3-thiophen-2-ylpropan-1-one with MolForge

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Related Compounds

1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one
CID 110158709
1-pyrrolidin-3-yl-3-thiophen-2-ylpropan-1-one
CID 116568317
1-[2-(1-aminoethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one;hydrochloride
CID 119435747
1-[4-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 156604416
1-[(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-3-thiophen-2-ylpropan-1-one;hydrochloride
CID 171688420
1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95758954
1-[2-(bromomethyl)azepan-1-yl]-4-thiophen-2-ylbutan-1-one
CID 116639623
1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 110124474
5-[(2R)-1-(3-thiophen-2-ylpropanoyl)piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 125008033
5-[3-oxo-3-[2-(2-thiophen-2-ylethyl)piperidin-1-yl]propyl]-1,2-oxazol-3-one
CID 70743338
1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 124996955
1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 43416005

Frequently Asked Questions

What is the IUPAC name of 1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-3-thiophen-2-ylpropan-1-one (CID 110124472) is 1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-3-thiophen-2-ylpropan-1-one is O=C(CCc1cccs1)N1CCCC[C@H]2CNCC[C@H]21.
What is the InChIKey of 1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-3-thiophen-2-ylpropan-1-one?
The InChIKey is AFALJSOUUWKBBB-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H24N2OS/c19-16(7-6-14-5-3-11-20-14)18-10-2-1-4-13-12-17-9-8-15(13)18/h3,5,11,13,15,17H,1-2,4,6-10,12H2/t13-,15+/m0/s1.
What are the key properties of 1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-3-thiophen-2-ylpropan-1-one?
1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 292.45 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 110124472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).