7-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one

C21H28N2O2S — CID 155875422

IUPAC7-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
SMILESCc1ccsc1CN1CCc2ccc(=O)n(CC3CCOCC3)c2CC1
InChIInChI=1S/C21H28N2O2S/c1-16-8-13-26-20(16)15-22-9-4-18-2-3-21(24)23(19(18)5-10-22)14-17-6-11-25-12-7-17/h2-3,8,13,17H,4-7,9-12,14-15H2,1H3
InChIKeyCUMVKKKGFRXSIE-UHFFFAOYSA-N
MW372.53 g/mol
LogP3.25
Rot. Bonds4

About 7-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one

7-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one (PubChem CID 155875422) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 7-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one.

Molecular Properties

Compound Name7-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
PubChem CID155875422
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name7-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
SMILESCc1ccsc1CN1CCc2ccc(=O)n(CC3CCOCC3)c2CC1
InChIInChI=1S/C21H28N2O2S/c1-16-8-13-26-20(16)15-22-9-4-18-2-3-21(24)23(19(18)5-10-22)14-17-6-11-25-12-7-17/h2-3,8,13,17H,4-7,9-12,14-15H2,1H3
InChIKeyCUMVKKKGFRXSIE-UHFFFAOYSA-N
XLogP3.25
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-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 7-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The IUPAC name of 7-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one (CID 155875422) is 7-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one.
What is the SMILES notation for 7-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The canonical SMILES for 7-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one is Cc1ccsc1CN1CCc2ccc(=O)n(CC3CCOCC3)c2CC1.
What is the InChIKey of 7-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The InChIKey is CUMVKKKGFRXSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-16-8-13-26-20(16)15-22-9-4-18-2-3-21(24)23(19(18)5-10-22)14-17-6-11-25-12-7-17/h2-3,8,13,17H,4-7,9-12,14-15H2,1H3.
What are the key properties of 7-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
7-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one has a molecular weight of 372.53 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one is sourced from PubChem (CID 155875422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).