(3aR,8aS)-6-benzyl-1-hydroxy-8a-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8-hexahydropyrrolo[3,4-d]azepin-5-one

C23H28N2O4S — CID 102479036

IUPAC(3aR,8aS)-6-benzyl-1-hydroxy-8a-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8-hexahydropyrrolo[3,4-d]azepin-5-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3CC(=O)N(Cc4ccccc4)CC[C@]3(C)C2O)cc1
InChIInChI=1S/C23H28N2O4S/c1-17-8-10-20(11-9-17)30(28,29)25-16-19-14-21(26)24(13-12-23(19,2)22(25)27)15-18-6-4-3-5-7-18/h3-11,19,22,27H,12-16H2,1-2H3/t19-,22?,23-/m0/s1
InChIKeyJJMLPEOROVJKNP-LRSMGMEUSA-N
MW428.55 g/mol
LogP2.76
Rot. Bonds4

About (3aR,8aS)-6-benzyl-1-hydroxy-8a-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8-hexahydropyrrolo[3,4-d]azepin-5-one

(3aR,8aS)-6-benzyl-1-hydroxy-8a-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8-hexahydropyrrolo[3,4-d]azepin-5-one (PubChem CID 102479036) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is (3aR,8aS)-6-benzyl-1-hydroxy-8a-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8-hexahydropyrrolo[3,4-d]azepin-5-one.

Molecular Properties

Compound Name(3aR,8aS)-6-benzyl-1-hydroxy-8a-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8-hexahydropyrrolo[3,4-d]azepin-5-one
PubChem CID102479036
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name(3aR,8aS)-6-benzyl-1-hydroxy-8a-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8-hexahydropyrrolo[3,4-d]azepin-5-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3CC(=O)N(Cc4ccccc4)CC[C@]3(C)C2O)cc1
InChIInChI=1S/C23H28N2O4S/c1-17-8-10-20(11-9-17)30(28,29)25-16-19-14-21(26)24(13-12-23(19,2)22(25)27)15-18-6-4-3-5-7-18/h3-11,19,22,27H,12-16H2,1-2H3/t19-,22?,23-/m0/s1
InChIKeyJJMLPEOROVJKNP-LRSMGMEUSA-N
XLogP2.76
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,8aS)-6-benzyl-1-hydroxy-8a-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8-hexahydropyrrolo[3,4-d]azepin-5-one?
The IUPAC name of (3aR,8aS)-6-benzyl-1-hydroxy-8a-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8-hexahydropyrrolo[3,4-d]azepin-5-one (CID 102479036) is (3aR,8aS)-6-benzyl-1-hydroxy-8a-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8-hexahydropyrrolo[3,4-d]azepin-5-one.
What is the SMILES notation for (3aR,8aS)-6-benzyl-1-hydroxy-8a-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8-hexahydropyrrolo[3,4-d]azepin-5-one?
The canonical SMILES for (3aR,8aS)-6-benzyl-1-hydroxy-8a-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8-hexahydropyrrolo[3,4-d]azepin-5-one is Cc1ccc(S(=O)(=O)N2C[C@@H]3CC(=O)N(Cc4ccccc4)CC[C@]3(C)C2O)cc1.
What is the InChIKey of (3aR,8aS)-6-benzyl-1-hydroxy-8a-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8-hexahydropyrrolo[3,4-d]azepin-5-one?
The InChIKey is JJMLPEOROVJKNP-LRSMGMEUSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-17-8-10-20(11-9-17)30(28,29)25-16-19-14-21(26)24(13-12-23(19,2)22(25)27)15-18-6-4-3-5-7-18/h3-11,19,22,27H,12-16H2,1-2H3/t19-,22?,23-/m0/s1.
What are the key properties of (3aR,8aS)-6-benzyl-1-hydroxy-8a-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8-hexahydropyrrolo[3,4-d]azepin-5-one?
(3aR,8aS)-6-benzyl-1-hydroxy-8a-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8-hexahydropyrrolo[3,4-d]azepin-5-one has a molecular weight of 428.55 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aS)-6-benzyl-1-hydroxy-8a-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8-hexahydropyrrolo[3,4-d]azepin-5-one is sourced from PubChem (CID 102479036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).