1-(cyclopropylmethyl)-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one

C19H22N2O2S — CID 97390080

IUPAC1-(cyclopropylmethyl)-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
SMILESO=C(Cc1ccsc1)N1CCc2ccc(=O)n(CC3CC3)c2CC1
InChIInChI=1S/C19H22N2O2S/c22-18-4-3-16-5-8-20(19(23)11-15-7-10-24-13-15)9-6-17(16)21(18)12-14-1-2-14/h3-4,7,10,13-14H,1-2,5-6,8-9,11-12H2
InChIKeyGBJFTPPOMVTSGL-UHFFFAOYSA-N
MW342.46 g/mol
LogP2.49
Rot. Bonds4

About 1-(cyclopropylmethyl)-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one

1-(cyclopropylmethyl)-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one (PubChem CID 97390080) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
PubChem CID97390080
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name1-(cyclopropylmethyl)-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
SMILESO=C(Cc1ccsc1)N1CCc2ccc(=O)n(CC3CC3)c2CC1
InChIInChI=1S/C19H22N2O2S/c22-18-4-3-16-5-8-20(19(23)11-15-7-10-24-13-15)9-6-17(16)21(18)12-14-1-2-14/h3-4,7,10,13-14H,1-2,5-6,8-9,11-12H2
InChIKeyGBJFTPPOMVTSGL-UHFFFAOYSA-N
XLogP2.49
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The IUPAC name of 1-(cyclopropylmethyl)-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one (CID 97390080) is 1-(cyclopropylmethyl)-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one.
What is the SMILES notation for 1-(cyclopropylmethyl)-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The canonical SMILES for 1-(cyclopropylmethyl)-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one is O=C(Cc1ccsc1)N1CCc2ccc(=O)n(CC3CC3)c2CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The InChIKey is GBJFTPPOMVTSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c22-18-4-3-16-5-8-20(19(23)11-15-7-10-24-13-15)9-6-17(16)21(18)12-14-1-2-14/h3-4,7,10,13-14H,1-2,5-6,8-9,11-12H2.
What are the key properties of 1-(cyclopropylmethyl)-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
1-(cyclopropylmethyl)-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one has a molecular weight of 342.46 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-7-(2-thiophen-3-ylacetyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one is sourced from PubChem (CID 97390080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).