4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-thiazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C30H32FN5O2S — CID 166140003

About 4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-thiazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-thiazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 166140003) has the molecular formula C30H32FN5O2S and a molecular weight of 545.68 g/mol. Its IUPAC name is 4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-thiazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-thiazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 166140003
• Molecular Formula: C30H32FN5O2S
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.23
• IUPAC Name: 4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-thiazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: Oc1cc(-c2ncc3c(N4CCCSCC4)nc(OCC45CCCN4CCC5)nc3c2F)c2ccccc2c1
• InChI: InChI=1S/C30H32FN5O2S/c31-25-26(23-17-21(37)16-20-6-1-2-7-22(20)23)32-18-24-27(25)33-29(34-28(24)35-10-5-14-39-15-13-35)38-19-30-8-3-11-36(30)12-4-9-30/h1-2,6-7,16-18,37H,3-5,8-15,19H2
• InChIKey: ITGPQAYAMOALTH-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-thiazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-thiazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 166140003) is 4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-thiazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-thiazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-thiazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is Oc1cc(-c2ncc3c(N4CCCSCC4)nc(OCC45CCCN4CCC5)nc3c2F)c2ccccc2c1.

What is the InChIKey of 4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-thiazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is ITGPQAYAMOALTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O2S/c31-25-26(23-17-21(37)16-20-6-1-2-7-22(20)23)32-18-24-27(25)33-29(34-28(24)35-10-5-14-39-15-13-35)38-19-30-8-3-11-36(30)12-4-9-30/h1-2,6-7,16-18,37H,3-5,8-15,19H2.

What are the key properties of 4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-thiazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-thiazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 545.68 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-thiazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 166140003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).