4-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol

C24H21ClF2N4O4 — CID 167120276

About 4-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol

4-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (PubChem CID 167120276) has the molecular formula C24H21ClF2N4O4 and a molecular weight of 502.91 g/mol. Its IUPAC name is 4-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: 4-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• PubChem CID: 167120276
• Molecular Formula: C24H21ClF2N4O4
• Molecular Weight: 502.91 g/mol
• Exact Mass: 502.12
• IUPAC Name: 4-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• SMILES: COc1nc(N2CCOCC(C)(O)C2)c2cnc(-c3cc(O)cc4ccc(F)c(Cl)c34)c(F)c2n1
• InChI: InChI=1S/C24H21ClF2N4O4/c1-24(33)10-31(5-6-35-11-24)22-15-9-28-20(19(27)21(15)29-23(30-22)34-2)14-8-13(32)7-12-3-4-16(26)18(25)17(12)14/h3-4,7-9,32-33H,5-6,10-11H2,1-2H3
• InChIKey: HZOGSMCSASPXIW-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 100.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.91
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The IUPAC name of 4-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (CID 167120276) is 4-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

What is the SMILES notation for 4-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The canonical SMILES for 4-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is COc1nc(N2CCOCC(C)(O)C2)c2cnc(-c3cc(O)cc4ccc(F)c(Cl)c34)c(F)c2n1.

What is the InChIKey of 4-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The InChIKey is HZOGSMCSASPXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N4O4/c1-24(33)10-31(5-6-35-11-24)22-15-9-28-20(19(27)21(15)29-23(30-22)34-2)14-8-13(32)7-12-3-4-16(26)18(25)17(12)14/h3-4,7-9,32-33H,5-6,10-11H2,1-2H3.

What are the key properties of 4-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

4-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 502.91 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 167120276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).