1-[(4aR,9aR)-1-(pyridine-3-carbonyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone

C17H23N3O2 — CID 110145133

IUPAC1-[(4aR,9aR)-1-(pyridine-3-carbonyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone
SMILESCC(=O)N1CCCC[C@@H]2[C@H]1CCCN2C(=O)c1cccnc1
InChIInChI=1S/C17H23N3O2/c1-13(21)19-10-3-2-7-16-15(19)8-5-11-20(16)17(22)14-6-4-9-18-12-14/h4,6,9,12,15-16H,2-3,5,7-8,10-11H2,1H3/t15-,16-/m1/s1
InChIKeyYEYARNAGIFOZGZ-HZPDHXFCSA-N
MW301.39 g/mol
LogP2.09
Rot. Bonds1

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

1-[(4aR,9aR)-1-(pyridine-3-carbonyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone (PubChem CID 110145133) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-[(4aR,9aR)-1-(pyridine-3-carbonyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(4aR,9aR)-1-(pyridine-3-carbonyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone
PubChem CID110145133
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name1-[(4aR,9aR)-1-(pyridine-3-carbonyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone
SMILESCC(=O)N1CCCC[C@@H]2[C@H]1CCCN2C(=O)c1cccnc1
InChIInChI=1S/C17H23N3O2/c1-13(21)19-10-3-2-7-16-15(19)8-5-11-20(16)17(22)14-6-4-9-18-12-14/h4,6,9,12,15-16H,2-3,5,7-8,10-11H2,1H3/t15-,16-/m1/s1
InChIKeyYEYARNAGIFOZGZ-HZPDHXFCSA-N
XLogP2.09
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[1-(pyridine-3-carbonyl)piperidin-2-yl]propan-2-one
CID 79548958
methyl 1-(pyridine-3-carbonyl)piperidine-2-carboxylate
CID 115280040
[(2R)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 95038925
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 95038922
(4-methylpiperidin-1-yl)-[1-(pyridine-3-carbonyl)piperidin-2-yl]methanone
CID 119032862
[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[(2R)-1-(pyridine-3-carbonyl)piperidin-2-yl]methanone
CID 97078426
[2-(2-hydroxypropyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 79549270
2-[1-(pyridine-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61371830
3-[1-(pyridine-3-carbonyl)piperidin-2-yl]propanoic acid
CID 62215598
N-[2-[1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethyl]acetamide
CID 127245085
tert-butyl (2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 10564407
[2-(1-methylpyrazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone
CID 110225788

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,9aR)-1-(pyridine-3-carbonyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone?
The IUPAC name of 1-[(4aR,9aR)-1-(pyridine-3-carbonyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone (CID 110145133) is 1-[(4aR,9aR)-1-(pyridine-3-carbonyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone.
What is the SMILES notation for 1-[(4aR,9aR)-1-(pyridine-3-carbonyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone?
The canonical SMILES for 1-[(4aR,9aR)-1-(pyridine-3-carbonyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone is CC(=O)N1CCCC[C@@H]2[C@H]1CCCN2C(=O)c1cccnc1.
What is the InChIKey of 1-[(4aR,9aR)-1-(pyridine-3-carbonyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone?
The InChIKey is YEYARNAGIFOZGZ-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-13(21)19-10-3-2-7-16-15(19)8-5-11-20(16)17(22)14-6-4-9-18-12-14/h4,6,9,12,15-16H,2-3,5,7-8,10-11H2,1H3/t15-,16-/m1/s1.
What are the key properties of 1-[(4aR,9aR)-1-(pyridine-3-carbonyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone?
1-[(4aR,9aR)-1-(pyridine-3-carbonyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone has a molecular weight of 301.39 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,9aR)-1-(pyridine-3-carbonyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone is sourced from PubChem (CID 110145133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).