(4aS,9aS)-1,9a-dimethyl-5-(2-thiophen-3-ylacetyl)-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one

C17H24N2O2S — CID 110126122

IUPAC(4aS,9aS)-1,9a-dimethyl-5-(2-thiophen-3-ylacetyl)-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one
SMILESCN1C(=O)CC[C@@H]2N(C(=O)Cc3ccsc3)CCCC[C@@]21C
InChIInChI=1S/C17H24N2O2S/c1-17-8-3-4-9-19(14(17)5-6-15(20)18(17)2)16(21)11-13-7-10-22-12-13/h7,10,12,14H,3-6,8-9,11H2,1-2H3/t14-,17-/m0/s1
InChIKeySSPRLOTVQXOEIA-YOEHRIQHSA-N
MW320.46 g/mol
LogP2.68
Rot. Bonds2

About (4aS,9aS)-1,9a-dimethyl-5-(2-thiophen-3-ylacetyl)-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one

(4aS,9aS)-1,9a-dimethyl-5-(2-thiophen-3-ylacetyl)-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one (PubChem CID 110126122) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is (4aS,9aS)-1,9a-dimethyl-5-(2-thiophen-3-ylacetyl)-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one.

Molecular Properties

Compound Name(4aS,9aS)-1,9a-dimethyl-5-(2-thiophen-3-ylacetyl)-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one
PubChem CID110126122
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name(4aS,9aS)-1,9a-dimethyl-5-(2-thiophen-3-ylacetyl)-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one
SMILESCN1C(=O)CC[C@@H]2N(C(=O)Cc3ccsc3)CCCC[C@@]21C
InChIInChI=1S/C17H24N2O2S/c1-17-8-3-4-9-19(14(17)5-6-15(20)18(17)2)16(21)11-13-7-10-22-12-13/h7,10,12,14H,3-6,8-9,11H2,1-2H3/t14-,17-/m0/s1
InChIKeySSPRLOTVQXOEIA-YOEHRIQHSA-N
XLogP2.68
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,9aS)-1,9a-dimethyl-5-(2-thiophen-3-ylacetyl)-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one with MolForge

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Related Compounds

(4aS,9aS)-1,9a-dimethyl-5-(3-pyridin-3-ylpropanoyl)-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one
CID 110126130
(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-(2-thiophen-3-ylacetyl)pyrrolidine-2-carbaldehyde
CID 86196085
1-[2-(chloromethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 63394541
2-methyl-1-(2-thiophen-3-ylacetyl)piperidine-4-carboxylic acid
CID 106742061
1-(azocan-1-yl)-2-thiophen-3-ylethanone
CID 112769654
(3S,6R)-6-methyl-1-(2-thiophen-3-ylacetyl)piperidine-3-carboxamide
CID 94200571
tert-butyl (2S)-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylate
CID 81003519
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 102738389
1-(3-methylpiperidin-3-yl)-2-thiophen-3-ylethanone
CID 116569506
(5S)-4,5-dimethyl-9-(2-thiophen-3-ylacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97471553
(5R,9R)-2,9-dimethyl-7-(2-thiophen-3-ylacetyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 124815499

Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-1,9a-dimethyl-5-(2-thiophen-3-ylacetyl)-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one?
The IUPAC name of (4aS,9aS)-1,9a-dimethyl-5-(2-thiophen-3-ylacetyl)-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one (CID 110126122) is (4aS,9aS)-1,9a-dimethyl-5-(2-thiophen-3-ylacetyl)-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one.
What is the SMILES notation for (4aS,9aS)-1,9a-dimethyl-5-(2-thiophen-3-ylacetyl)-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one?
The canonical SMILES for (4aS,9aS)-1,9a-dimethyl-5-(2-thiophen-3-ylacetyl)-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one is CN1C(=O)CC[C@@H]2N(C(=O)Cc3ccsc3)CCCC[C@@]21C.
What is the InChIKey of (4aS,9aS)-1,9a-dimethyl-5-(2-thiophen-3-ylacetyl)-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one?
The InChIKey is SSPRLOTVQXOEIA-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-17-8-3-4-9-19(14(17)5-6-15(20)18(17)2)16(21)11-13-7-10-22-12-13/h7,10,12,14H,3-6,8-9,11H2,1-2H3/t14-,17-/m0/s1.
What are the key properties of (4aS,9aS)-1,9a-dimethyl-5-(2-thiophen-3-ylacetyl)-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one?
(4aS,9aS)-1,9a-dimethyl-5-(2-thiophen-3-ylacetyl)-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one has a molecular weight of 320.46 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-1,9a-dimethyl-5-(2-thiophen-3-ylacetyl)-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one is sourced from PubChem (CID 110126122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).