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

C16H22N2O2S — CID 110124806

IUPAC(4aR,9aR)-5-methyl-1-(2-thiophen-3-ylacetyl)-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one
SMILESCN1C(=O)CCC[C@@H]2[C@H]1CCCN2C(=O)Cc1ccsc1
InChIInChI=1S/C16H22N2O2S/c1-17-13-5-3-8-18(14(13)4-2-6-15(17)19)16(20)10-12-7-9-21-11-12/h7,9,11,13-14H,2-6,8,10H2,1H3/t13-,14-/m1/s1
InChIKeyPZMJYFIFSCTGKM-ZIAGYGMSSA-N
MW306.43 g/mol
LogP2.29
Rot. Bonds2

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

(4aR,9aR)-5-methyl-1-(2-thiophen-3-ylacetyl)-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one (PubChem CID 110124806) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is (4aR,9aR)-5-methyl-1-(2-thiophen-3-ylacetyl)-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one.

Molecular Properties

Compound Name(4aR,9aR)-5-methyl-1-(2-thiophen-3-ylacetyl)-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one
PubChem CID110124806
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name(4aR,9aR)-5-methyl-1-(2-thiophen-3-ylacetyl)-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one
SMILESCN1C(=O)CCC[C@@H]2[C@H]1CCCN2C(=O)Cc1ccsc1
InChIInChI=1S/C16H22N2O2S/c1-17-13-5-3-8-18(14(13)4-2-6-15(17)19)16(20)10-12-7-9-21-11-12/h7,9,11,13-14H,2-6,8,10H2,1H3/t13-,14-/m1/s1
InChIKeyPZMJYFIFSCTGKM-ZIAGYGMSSA-N
XLogP2.29
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(4aR,9aR)-1-[2-(4-fluorophenyl)acetyl]-5-methyl-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one
CID 110124795
1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carbaldehyde
CID 86196085
1-[2-(chloromethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 63394541
(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
1-[(3aS,6aS)-1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone
CID 97458892
1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone
CID 97458981
tert-butyl (2S)-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylate
CID 81003519
(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
1-[(4aR,8aR)-6-[(E)-3-phenylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-thiophen-3-ylethanone
CID 126464611
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 102738389
1-[(2R)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 124952372
1-[(3S)-3-hydroxypiperidin-1-yl]-2-thiophen-3-ylethanone
CID 71649381

Frequently Asked Questions

What is the IUPAC name of (4aR,9aR)-5-methyl-1-(2-thiophen-3-ylacetyl)-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one?
The IUPAC name of (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) is (4aR,9aR)-5-methyl-1-(2-thiophen-3-ylacetyl)-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one.
What is the SMILES notation for (4aR,9aR)-5-methyl-1-(2-thiophen-3-ylacetyl)-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one?
The canonical SMILES for (4aR,9aR)-5-methyl-1-(2-thiophen-3-ylacetyl)-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one is CN1C(=O)CCC[C@@H]2[C@H]1CCCN2C(=O)Cc1ccsc1.
What is the InChIKey of (4aR,9aR)-5-methyl-1-(2-thiophen-3-ylacetyl)-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one?
The InChIKey is PZMJYFIFSCTGKM-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-17-13-5-3-8-18(14(13)4-2-6-15(17)19)16(20)10-12-7-9-21-11-12/h7,9,11,13-14H,2-6,8,10H2,1H3/t13-,14-/m1/s1.
What are the key properties of (4aR,9aR)-5-methyl-1-(2-thiophen-3-ylacetyl)-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one?
(4aR,9aR)-5-methyl-1-(2-thiophen-3-ylacetyl)-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one has a molecular weight of 306.43 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9aR)-5-methyl-1-(2-thiophen-3-ylacetyl)-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one is sourced from PubChem (CID 110124806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).