(2S,3aR,8aS)-2-(4-methoxyphenyl)-1-(2-pyridin-2-ylacetyl)-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one

C22H25N3O3 — CID 110137465

IUPAC(2S,3aR,8aS)-2-(4-methoxyphenyl)-1-(2-pyridin-2-ylacetyl)-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one
SMILESCOc1ccc([C@@H]2C[C@H]3NC(=O)CCC[C@@H]3N2C(=O)Cc2ccccn2)cc1
InChIInChI=1S/C22H25N3O3/c1-28-17-10-8-15(9-11-17)20-14-18-19(6-4-7-21(26)24-18)25(20)22(27)13-16-5-2-3-12-23-16/h2-3,5,8-12,18-20H,4,6-7,13-14H2,1H3,(H,24,26)/t18-,19+,20+/m1/s1
InChIKeyKSHQNHRBMNANQZ-AABGKKOBSA-N
MW379.46 g/mol
LogP2.64
Rot. Bonds4

About (2S,3aR,8aS)-2-(4-methoxyphenyl)-1-(2-pyridin-2-ylacetyl)-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one

(2S,3aR,8aS)-2-(4-methoxyphenyl)-1-(2-pyridin-2-ylacetyl)-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one (PubChem CID 110137465) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (2S,3aR,8aS)-2-(4-methoxyphenyl)-1-(2-pyridin-2-ylacetyl)-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one.

Molecular Properties

Compound Name(2S,3aR,8aS)-2-(4-methoxyphenyl)-1-(2-pyridin-2-ylacetyl)-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one
PubChem CID110137465
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(2S,3aR,8aS)-2-(4-methoxyphenyl)-1-(2-pyridin-2-ylacetyl)-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one
SMILESCOc1ccc([C@@H]2C[C@H]3NC(=O)CCC[C@@H]3N2C(=O)Cc2ccccn2)cc1
InChIInChI=1S/C22H25N3O3/c1-28-17-10-8-15(9-11-17)20-14-18-19(6-4-7-21(26)24-18)25(20)22(27)13-16-5-2-3-12-23-16/h2-3,5,8-12,18-20H,4,6-7,13-14H2,1H3,(H,24,26)/t18-,19+,20+/m1/s1
InChIKeyKSHQNHRBMNANQZ-AABGKKOBSA-N
XLogP2.64
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3aR,8aS)-2-(4-methoxyphenyl)-1-(2-pyridin-2-ylacetyl)-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one with MolForge

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Related Compounds

(2R,3aS,8aR)-1-[2-(2-methoxy-5-methylphenyl)acetyl]-2-(4-methoxyphenyl)-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one
CID 110136475
(2S,3aR,8aS)-1-[4-(3-aminopropoxy)benzoyl]-2-(4-fluorophenyl)-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one
CID 155984241
(2S,3aR,9aS)-1-(2-methyl-1,3-oxazole-4-carbonyl)-2-phenyl-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110137625
(2S,3aR,9aS)-2-(2-fluorophenyl)-1-(2-methoxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110137592
1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 95815058
1-[(3R)-3-(4-methoxyphenyl)-4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 124960055
(2R,3aS,9aR)-2-[(4-methoxyphenyl)methyl]-1-(2-methylpyrazole-3-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110136461
(2S,3aR,9aS)-2-(2-fluorophenyl)-1-(pyridine-2-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110137591
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 46975041
1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 51600193
2-[1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 91821591
2-(4-methoxyphenoxy)-1-[(3R)-3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 125014143

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,8aS)-2-(4-methoxyphenyl)-1-(2-pyridin-2-ylacetyl)-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one?
The IUPAC name of (2S,3aR,8aS)-2-(4-methoxyphenyl)-1-(2-pyridin-2-ylacetyl)-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one (CID 110137465) is (2S,3aR,8aS)-2-(4-methoxyphenyl)-1-(2-pyridin-2-ylacetyl)-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one.
What is the SMILES notation for (2S,3aR,8aS)-2-(4-methoxyphenyl)-1-(2-pyridin-2-ylacetyl)-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one?
The canonical SMILES for (2S,3aR,8aS)-2-(4-methoxyphenyl)-1-(2-pyridin-2-ylacetyl)-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one is COc1ccc([C@@H]2C[C@H]3NC(=O)CCC[C@@H]3N2C(=O)Cc2ccccn2)cc1.
What is the InChIKey of (2S,3aR,8aS)-2-(4-methoxyphenyl)-1-(2-pyridin-2-ylacetyl)-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one?
The InChIKey is KSHQNHRBMNANQZ-AABGKKOBSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-28-17-10-8-15(9-11-17)20-14-18-19(6-4-7-21(26)24-18)25(20)22(27)13-16-5-2-3-12-23-16/h2-3,5,8-12,18-20H,4,6-7,13-14H2,1H3,(H,24,26)/t18-,19+,20+/m1/s1.
What are the key properties of (2S,3aR,8aS)-2-(4-methoxyphenyl)-1-(2-pyridin-2-ylacetyl)-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one?
(2S,3aR,8aS)-2-(4-methoxyphenyl)-1-(2-pyridin-2-ylacetyl)-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one has a molecular weight of 379.46 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,8aS)-2-(4-methoxyphenyl)-1-(2-pyridin-2-ylacetyl)-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one is sourced from PubChem (CID 110137465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).