4-[7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol

C30H36FN7O3 — CID 164534702

About 4-[7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol

4-[7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (PubChem CID 164534702) has the molecular formula C30H36FN7O3 and a molecular weight of 561.66 g/mol. Its IUPAC name is 4-[7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: 4-[7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• PubChem CID: 164534702
• Molecular Formula: C30H36FN7O3
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.29
• IUPAC Name: 4-[7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• SMILES: Cc1cc2[nH]ncc2c(-c2ncc3c(N4CCOCC(C)(O)C4)nc(OCC45CCCN4CCC5)nc3c2F)c1C
• InChI: InChI=1S/C30H36FN7O3/c1-18-12-22-20(14-33-36-22)23(19(18)2)26-24(31)25-21(13-32-26)27(37-10-11-40-16-29(3,39)15-37)35-28(34-25)41-17-30-6-4-8-38(30)9-5-7-30/h12-14,39H,4-11,15-17H2,1-3H3,(H,33,36)
• InChIKey: RVGDPCDIMOSIKF-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 112.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (CID 164534702) is 4-[7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

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

The canonical SMILES for 4-[7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is Cc1cc2[nH]ncc2c(-c2ncc3c(N4CCOCC(C)(O)C4)nc(OCC45CCCN4CCC5)nc3c2F)c1C.

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

The InChIKey is RVGDPCDIMOSIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN7O3/c1-18-12-22-20(14-33-36-22)23(19(18)2)26-24(31)25-21(13-32-26)27(37-10-11-40-16-29(3,39)15-37)35-28(34-25)41-17-30-6-4-8-38(30)9-5-7-30/h12-14,39H,4-11,15-17H2,1-3H3,(H,33,36).

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

4-[7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 561.66 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 164534702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).