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

C20H21N3OS — CID 97406174

IUPAC1-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
SMILESO=c1ccc2c(n1Cc1cccnc1)CCN(Cc1cccs1)CC2
InChIInChI=1S/C20H21N3OS/c24-20-6-5-17-7-10-22(15-18-4-2-12-25-18)11-8-19(17)23(20)14-16-3-1-9-21-13-16/h1-6,9,12-13H,7-8,10-11,14-15H2
InChIKeyFJYJRNKVTJTMNI-UHFFFAOYSA-N
MW351.48 g/mol
LogP2.95
Rot. Bonds4

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

1-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one (PubChem CID 97406174) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 1-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one.

Molecular Properties

Compound Name1-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
PubChem CID97406174
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name1-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
SMILESO=c1ccc2c(n1Cc1cccnc1)CCN(Cc1cccs1)CC2
InChIInChI=1S/C20H21N3OS/c24-20-6-5-17-7-10-22(15-18-4-2-12-25-18)11-8-19(17)23(20)14-16-3-1-9-21-13-16/h1-6,9,12-13H,7-8,10-11,14-15H2
InChIKeyFJYJRNKVTJTMNI-UHFFFAOYSA-N
XLogP2.95
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The IUPAC name of 1-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one (CID 97406174) is 1-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one.
What is the SMILES notation for 1-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The canonical SMILES for 1-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one is O=c1ccc2c(n1Cc1cccnc1)CCN(Cc1cccs1)CC2.
What is the InChIKey of 1-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The InChIKey is FJYJRNKVTJTMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c24-20-6-5-17-7-10-22(15-18-4-2-12-25-18)11-8-19(17)23(20)14-16-3-1-9-21-13-16/h1-6,9,12-13H,7-8,10-11,14-15H2.
What are the key properties of 1-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
1-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one has a molecular weight of 351.48 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one is sourced from PubChem (CID 97406174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).