3a-phenyl-1-propan-2-yl-6-(pyridin-4-ylmethyl)-2,3,4,5,8,8a-hexahydropyrrolo[2,3-d]azepin-7-one

C23H29N3O — CID 131673233

IUPAC3a-phenyl-1-propan-2-yl-6-(pyridin-4-ylmethyl)-2,3,4,5,8,8a-hexahydropyrrolo[2,3-d]azepin-7-one
SMILESCC(C)N1CCC2(c3ccccc3)CCN(Cc3ccncc3)C(=O)CC12
InChIInChI=1S/C23H29N3O/c1-18(2)26-15-11-23(20-6-4-3-5-7-20)10-14-25(22(27)16-21(23)26)17-19-8-12-24-13-9-19/h3-9,12-13,18,21H,10-11,14-17H2,1-2H3
InChIKeyUDMSCPZDEJHFCF-UHFFFAOYSA-N
MW363.51 g/mol
LogP3.62
Rot. Bonds4

About 3a-phenyl-1-propan-2-yl-6-(pyridin-4-ylmethyl)-2,3,4,5,8,8a-hexahydropyrrolo[2,3-d]azepin-7-one

3a-phenyl-1-propan-2-yl-6-(pyridin-4-ylmethyl)-2,3,4,5,8,8a-hexahydropyrrolo[2,3-d]azepin-7-one (PubChem CID 131673233) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is 3a-phenyl-1-propan-2-yl-6-(pyridin-4-ylmethyl)-2,3,4,5,8,8a-hexahydropyrrolo[2,3-d]azepin-7-one.

Molecular Properties

Compound Name3a-phenyl-1-propan-2-yl-6-(pyridin-4-ylmethyl)-2,3,4,5,8,8a-hexahydropyrrolo[2,3-d]azepin-7-one
PubChem CID131673233
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC Name3a-phenyl-1-propan-2-yl-6-(pyridin-4-ylmethyl)-2,3,4,5,8,8a-hexahydropyrrolo[2,3-d]azepin-7-one
SMILESCC(C)N1CCC2(c3ccccc3)CCN(Cc3ccncc3)C(=O)CC12
InChIInChI=1S/C23H29N3O/c1-18(2)26-15-11-23(20-6-4-3-5-7-20)10-14-25(22(27)16-21(23)26)17-19-8-12-24-13-9-19/h3-9,12-13,18,21H,10-11,14-17H2,1-2H3
InChIKeyUDMSCPZDEJHFCF-UHFFFAOYSA-N
XLogP3.62
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3a-phenyl-1-propan-2-yl-6-(pyridin-4-ylmethyl)-2,3,4,5,8,8a-hexahydropyrrolo[2,3-d]azepin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3a-phenyl-1-propan-2-yl-6-(pyridin-4-ylmethyl)-2,3,4,5,8,8a-hexahydropyrrolo[2,3-d]azepin-7-one?
The IUPAC name of 3a-phenyl-1-propan-2-yl-6-(pyridin-4-ylmethyl)-2,3,4,5,8,8a-hexahydropyrrolo[2,3-d]azepin-7-one (CID 131673233) is 3a-phenyl-1-propan-2-yl-6-(pyridin-4-ylmethyl)-2,3,4,5,8,8a-hexahydropyrrolo[2,3-d]azepin-7-one.
What is the SMILES notation for 3a-phenyl-1-propan-2-yl-6-(pyridin-4-ylmethyl)-2,3,4,5,8,8a-hexahydropyrrolo[2,3-d]azepin-7-one?
The canonical SMILES for 3a-phenyl-1-propan-2-yl-6-(pyridin-4-ylmethyl)-2,3,4,5,8,8a-hexahydropyrrolo[2,3-d]azepin-7-one is CC(C)N1CCC2(c3ccccc3)CCN(Cc3ccncc3)C(=O)CC12.
What is the InChIKey of 3a-phenyl-1-propan-2-yl-6-(pyridin-4-ylmethyl)-2,3,4,5,8,8a-hexahydropyrrolo[2,3-d]azepin-7-one?
The InChIKey is UDMSCPZDEJHFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O/c1-18(2)26-15-11-23(20-6-4-3-5-7-20)10-14-25(22(27)16-21(23)26)17-19-8-12-24-13-9-19/h3-9,12-13,18,21H,10-11,14-17H2,1-2H3.
What are the key properties of 3a-phenyl-1-propan-2-yl-6-(pyridin-4-ylmethyl)-2,3,4,5,8,8a-hexahydropyrrolo[2,3-d]azepin-7-one?
3a-phenyl-1-propan-2-yl-6-(pyridin-4-ylmethyl)-2,3,4,5,8,8a-hexahydropyrrolo[2,3-d]azepin-7-one has a molecular weight of 363.51 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-phenyl-1-propan-2-yl-6-(pyridin-4-ylmethyl)-2,3,4,5,8,8a-hexahydropyrrolo[2,3-d]azepin-7-one is sourced from PubChem (CID 131673233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).