4-[(5-fluoro-2-pyridinyl)methoxy]-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-9-yl)pyridin-2-one

C23H20FN3O2S — CID 90198832

About 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-9-yl)pyridin-2-one

4-[(5-fluoro-2-pyridinyl)methoxy]-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-9-yl)pyridin-2-one (PubChem CID 90198832) has the molecular formula C23H20FN3O2S and a molecular weight of 421.50 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-9-yl)pyridin-2-one.

Molecular Properties

• Compound Name: 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-9-yl)pyridin-2-one
• PubChem CID: 90198832
• Molecular Formula: C23H20FN3O2S
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.13
• IUPAC Name: 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-9-yl)pyridin-2-one
• SMILES: O=c1cc(OCc2ccc(F)cn2)ccn1-c1ccc2sc3c(c2c1)CCNCC3
• InChI: InChI=1S/C23H20FN3O2S/c24-15-1-2-16(26-13-15)14-29-18-7-10-27(23(28)12-18)17-3-4-21-20(11-17)19-5-8-25-9-6-22(19)30-21/h1-4,7,10-13,25H,5-6,8-9,14H2
• InChIKey: XAXPVEMBFZJVTH-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	3.85
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-9-yl)pyridin-2-one?

The IUPAC name of 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-9-yl)pyridin-2-one (CID 90198832) is 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-9-yl)pyridin-2-one.

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-9-yl)pyridin-2-one?

The canonical SMILES for 4-[(5-fluoro-2-pyridinyl)methoxy]-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-9-yl)pyridin-2-one is O=c1cc(OCc2ccc(F)cn2)ccn1-c1ccc2sc3c(c2c1)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-9-yl)pyridin-2-one?

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

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-9-yl)pyridin-2-one?

4-[(5-fluoro-2-pyridinyl)methoxy]-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-9-yl)pyridin-2-one has a molecular weight of 421.50 g/mol, XLogP of 3.85, 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-9-yl)pyridin-2-one is sourced from PubChem (CID 90198832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).