(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

C25H30N2O4 — CID 110136475

IUPAC(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
SMILESCOc1ccc([C@H]2C[C@@H]3NC(=O)CCC[C@H]3N2C(=O)Cc2cc(C)ccc2OC)cc1
InChIInChI=1S/C25H30N2O4/c1-16-7-12-23(31-3)18(13-16)14-25(29)27-21-5-4-6-24(28)26-20(21)15-22(27)17-8-10-19(30-2)11-9-17/h7-13,20-22H,4-6,14-15H2,1-3H3,(H,26,28)/t20-,21+,22+/m0/s1
InChIKeyLVEJJKKBXRNQCV-BHDDXSALSA-N
MW422.53 g/mol
LogP3.57
Rot. Bonds5

About (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

(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 (PubChem CID 110136475) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID110136475
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name(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
SMILESCOc1ccc([C@H]2C[C@@H]3NC(=O)CCC[C@H]3N2C(=O)Cc2cc(C)ccc2OC)cc1
InChIInChI=1S/C25H30N2O4/c1-16-7-12-23(31-3)18(13-16)14-25(29)27-21-5-4-6-24(28)26-20(21)15-22(27)17-8-10-19(30-2)11-9-17/h7-13,20-22H,4-6,14-15H2,1-3H3,(H,26,28)/t20-,21+,22+/m0/s1
InChIKeyLVEJJKKBXRNQCV-BHDDXSALSA-N
XLogP3.57
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

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CID 110137465
(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
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@H]2C[C@@H]3NC(=O)CCC[C@H]3N2C(=O)Cc2cc(C)ccc2OC)cc1.
What is the InChIKey of (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?
The InChIKey is LVEJJKKBXRNQCV-BHDDXSALSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-16-7-12-23(31-3)18(13-16)14-25(29)27-21-5-4-6-24(28)26-20(21)15-22(27)17-8-10-19(30-2)11-9-17/h7-13,20-22H,4-6,14-15H2,1-3H3,(H,26,28)/t20-,21+,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 422.53 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 110136475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).