(5aS,9aR)-1-(2-methoxyethyl)-7-(2-thiophen-3-ylacetyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one

C18H26N2O3S — CID 110124731

IUPAC(5aS,9aR)-1-(2-methoxyethyl)-7-(2-thiophen-3-ylacetyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
SMILESCOCCN1C(=O)CCC[C@H]2CN(C(=O)Cc3ccsc3)CC[C@H]21
InChIInChI=1S/C18H26N2O3S/c1-23-9-8-20-16-5-7-19(12-15(16)3-2-4-17(20)21)18(22)11-14-6-10-24-13-14/h6,10,13,15-16H,2-5,7-9,11-12H2,1H3/t15-,16+/m0/s1
InChIKeyBNFJJUJKLSCLND-JKSUJKDBSA-N
MW350.48 g/mol
LogP2.17
Rot. Bonds5

About (5aS,9aR)-1-(2-methoxyethyl)-7-(2-thiophen-3-ylacetyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one

(5aS,9aR)-1-(2-methoxyethyl)-7-(2-thiophen-3-ylacetyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one (PubChem CID 110124731) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is (5aS,9aR)-1-(2-methoxyethyl)-7-(2-thiophen-3-ylacetyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one.

Molecular Properties

Compound Name(5aS,9aR)-1-(2-methoxyethyl)-7-(2-thiophen-3-ylacetyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
PubChem CID110124731
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name(5aS,9aR)-1-(2-methoxyethyl)-7-(2-thiophen-3-ylacetyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
SMILESCOCCN1C(=O)CCC[C@H]2CN(C(=O)Cc3ccsc3)CC[C@H]21
InChIInChI=1S/C18H26N2O3S/c1-23-9-8-20-16-5-7-19(12-15(16)3-2-4-17(20)21)18(22)11-14-6-10-24-13-14/h6,10,13,15-16H,2-5,7-9,11-12H2,1H3/t15-,16+/m0/s1
InChIKeyBNFJJUJKLSCLND-JKSUJKDBSA-N
XLogP2.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(5aS,9aR)-1-(2-methoxyethyl)-7-(4-methyl-1,3-oxazole-5-carbonyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
CID 110124743
1-[3-(3-methoxypropyl)piperidin-1-yl]-2-thiophen-3-ylethanone
CID 70788695
(4aR,8aS)-1-(2-methoxyethyl)-6-(4-phenylbenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 118755495
(4aR,9aR)-5-methyl-1-(2-thiophen-3-ylacetyl)-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one
CID 110124806
1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 94407469
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 62349580
(5aS,9aR)-1-(2-methoxyethyl)-7-(1,3-thiazol-2-ylmethyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
CID 110124772
1-[(5aS,8aS)-1-[(4-methoxyphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-thiophen-3-ylethanone
CID 92595905
(4aS,8aR)-1-(3-hydroxypropyl)-6-(thiophene-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56911999
7-(2-methoxyethyl)-2-(2-thiophen-3-ylacetyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45226456
1-[(3S)-3-hydroxypiperidin-1-yl]-2-thiophen-3-ylethanone
CID 71649381
(3aR,7aR)-4-(2-methoxyethyl)-1-(2-phenylacetyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460734

Frequently Asked Questions

What is the IUPAC name of (5aS,9aR)-1-(2-methoxyethyl)-7-(2-thiophen-3-ylacetyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
The IUPAC name of (5aS,9aR)-1-(2-methoxyethyl)-7-(2-thiophen-3-ylacetyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one (CID 110124731) is (5aS,9aR)-1-(2-methoxyethyl)-7-(2-thiophen-3-ylacetyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one.
What is the SMILES notation for (5aS,9aR)-1-(2-methoxyethyl)-7-(2-thiophen-3-ylacetyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
The canonical SMILES for (5aS,9aR)-1-(2-methoxyethyl)-7-(2-thiophen-3-ylacetyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one is COCCN1C(=O)CCC[C@H]2CN(C(=O)Cc3ccsc3)CC[C@H]21.
What is the InChIKey of (5aS,9aR)-1-(2-methoxyethyl)-7-(2-thiophen-3-ylacetyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
The InChIKey is BNFJJUJKLSCLND-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-23-9-8-20-16-5-7-19(12-15(16)3-2-4-17(20)21)18(22)11-14-6-10-24-13-14/h6,10,13,15-16H,2-5,7-9,11-12H2,1H3/t15-,16+/m0/s1.
What are the key properties of (5aS,9aR)-1-(2-methoxyethyl)-7-(2-thiophen-3-ylacetyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one?
(5aS,9aR)-1-(2-methoxyethyl)-7-(2-thiophen-3-ylacetyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one has a molecular weight of 350.48 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aR)-1-(2-methoxyethyl)-7-(2-thiophen-3-ylacetyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one is sourced from PubChem (CID 110124731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).