4-[(5-fluoro-2-pyridinyl)methoxy]-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-8-yl)pyridin-2-one;hydrochloride

C23H21ClFN3O2S — CID 76901666

About 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-8-yl)pyridin-2-one;hydrochloride

4-[(5-fluoro-2-pyridinyl)methoxy]-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-8-yl)pyridin-2-one;hydrochloride (PubChem CID 76901666) has the molecular formula C23H21ClFN3O2S and a molecular weight of 457.96 g/mol. Its IUPAC name is 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-8-yl)pyridin-2-one;hydrochloride.

Molecular Properties

• Compound Name: 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-8-yl)pyridin-2-one;hydrochloride
• PubChem CID: 76901666
• Molecular Formula: C23H21ClFN3O2S
• Molecular Weight: 457.96 g/mol
• Exact Mass: 457.10
• IUPAC Name: 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-8-yl)pyridin-2-one;hydrochloride
• SMILES: Cl.O=c1cc(OCc2ccc(F)cn2)ccn1-c1ccc2c3c(sc2c1)CCNCC3
• InChI: InChI=1S/C23H20FN3O2S.ClH/c24-15-1-2-16(26-13-15)14-29-18-7-10-27(23(28)12-18)17-3-4-19-20-5-8-25-9-6-21(20)30-22(19)11-17;/h1-4,7,10-13,25H,5-6,8-9,14H2;1H
• InChIKey: DDLZHLVUGAWLEH-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.96
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-8-yl)pyridin-2-one;hydrochloride?

The IUPAC name of 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-8-yl)pyridin-2-one;hydrochloride (CID 76901666) is 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-8-yl)pyridin-2-one;hydrochloride.

What is the SMILES notation for 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-8-yl)pyridin-2-one;hydrochloride?

The canonical SMILES for 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-8-yl)pyridin-2-one;hydrochloride is Cl.O=c1cc(OCc2ccc(F)cn2)ccn1-c1ccc2c3c(sc2c1)CCNCC3.

What is the InChIKey of 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-8-yl)pyridin-2-one;hydrochloride?

The InChIKey is DDLZHLVUGAWLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2S.ClH/c24-15-1-2-16(26-13-15)14-29-18-7-10-27(23(28)12-18)17-3-4-19-20-5-8-25-9-6-21(20)30-22(19)11-17;/h1-4,7,10-13,25H,5-6,8-9,14H2;1H.

What are the key properties of 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-8-yl)pyridin-2-one;hydrochloride?

4-[(5-fluoro-2-pyridinyl)methoxy]-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-8-yl)pyridin-2-one;hydrochloride has a molecular weight of 457.96 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-8-yl)pyridin-2-one;hydrochloride is sourced from PubChem (CID 76901666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).