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

C16H25ClN2OS — CID 171688420

IUPAC1-[(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
SMILESCl.O=C(CCc1cccs1)N1CC[C@H]2NCCCC[C@H]2C1
InChIInChI=1S/C16H24N2OS.ClH/c19-16(7-6-14-5-3-11-20-14)18-10-8-15-13(12-18)4-1-2-9-17-15;/h3,5,11,13,15,17H,1-2,4,6-10,12H2;1H/t13-,15+;/m0./s1
InChIKeyVLPLAVBCTXPXNT-NQQJLSKUSA-N
MW328.91 g/mol
LogP3.09
Rot. Bonds3

About 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

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 (PubChem CID 171688420) has the molecular formula C16H25ClN2OS and a molecular weight of 328.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID171688420
Molecular FormulaC16H25ClN2OS
Molecular Weight328.91 g/mol
Exact Mass328.14
IUPAC Name1-[(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
SMILESCl.O=C(CCc1cccs1)N1CC[C@H]2NCCCC[C@H]2C1
InChIInChI=1S/C16H24N2OS.ClH/c19-16(7-6-14-5-3-11-20-14)18-10-8-15-13(12-18)4-1-2-9-17-15;/h3,5,11,13,15,17H,1-2,4,6-10,12H2;1H/t13-,15+;/m0./s1
InChIKeyVLPLAVBCTXPXNT-NQQJLSKUSA-N
XLogP3.09
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.91
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-thiophen-2-ylpropan-1-one
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1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylpropan-1-one
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1-[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
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1-[3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
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1-cyclopentyl-3-[1-(3-thiophen-2-ylpropanoyl)piperidin-4-yl]urea
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1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
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1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
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1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(2-hydroxyphenyl)propan-1-one
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1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.O=C(CCc1cccs1)N1CC[C@H]2NCCCC[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is VLPLAVBCTXPXNT-NQQJLSKUSA-N. The full InChI is InChI=1S/C16H24N2OS.ClH/c19-16(7-6-14-5-3-11-20-14)18-10-8-15-13(12-18)4-1-2-9-17-15;/h3,5,11,13,15,17H,1-2,4,6-10,12H2;1H/t13-,15+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 328.91 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171688420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).