1-benzyl-7-(3-methylbutanoyl)-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one

C20H28N2O2 — CID 171144502

IUPAC1-benzyl-7-(3-methylbutanoyl)-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one
SMILESCC(C)CC(=O)N1CC2CCCC(=O)N(Cc3ccccc3)C2C1
InChIInChI=1S/C20H28N2O2/c1-15(2)11-20(24)21-13-17-9-6-10-19(23)22(18(17)14-21)12-16-7-4-3-5-8-16/h3-5,7-8,15,17-18H,6,9-14H2,1-2H3
InChIKeyHTJDURICNIFSLV-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.07
Rot. Bonds4

About 1-benzyl-7-(3-methylbutanoyl)-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one

1-benzyl-7-(3-methylbutanoyl)-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one (PubChem CID 171144502) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-benzyl-7-(3-methylbutanoyl)-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one.

Molecular Properties

Compound Name1-benzyl-7-(3-methylbutanoyl)-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one
PubChem CID171144502
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name1-benzyl-7-(3-methylbutanoyl)-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one
SMILESCC(C)CC(=O)N1CC2CCCC(=O)N(Cc3ccccc3)C2C1
InChIInChI=1S/C20H28N2O2/c1-15(2)11-20(24)21-13-17-9-6-10-19(23)22(18(17)14-21)12-16-7-4-3-5-8-16/h3-5,7-8,15,17-18H,6,9-14H2,1-2H3
InChIKeyHTJDURICNIFSLV-UHFFFAOYSA-N
XLogP3.07
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-(3-methylbutanoyl)-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one?
The IUPAC name of 1-benzyl-7-(3-methylbutanoyl)-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one (CID 171144502) is 1-benzyl-7-(3-methylbutanoyl)-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one.
What is the SMILES notation for 1-benzyl-7-(3-methylbutanoyl)-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one?
The canonical SMILES for 1-benzyl-7-(3-methylbutanoyl)-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one is CC(C)CC(=O)N1CC2CCCC(=O)N(Cc3ccccc3)C2C1.
What is the InChIKey of 1-benzyl-7-(3-methylbutanoyl)-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one?
The InChIKey is HTJDURICNIFSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-15(2)11-20(24)21-13-17-9-6-10-19(23)22(18(17)14-21)12-16-7-4-3-5-8-16/h3-5,7-8,15,17-18H,6,9-14H2,1-2H3.
What are the key properties of 1-benzyl-7-(3-methylbutanoyl)-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one?
1-benzyl-7-(3-methylbutanoyl)-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one has a molecular weight of 328.46 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-(3-methylbutanoyl)-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one is sourced from PubChem (CID 171144502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).