1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]prop-2-en-1-one

C28H25ClFN5O3 — CID 171828374

About 1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]prop-2-en-1-one

1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]prop-2-en-1-one (PubChem CID 171828374) has the molecular formula C28H25ClFN5O3 and a molecular weight of 533.99 g/mol. Its IUPAC name is 1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]prop-2-en-1-one
• PubChem CID: 171828374
• Molecular Formula: C28H25ClFN5O3
• Molecular Weight: 533.99 g/mol
• Exact Mass: 533.16
• IUPAC Name: 1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C(C)CN(c2nc(OC)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)CC12COC2
• InChI: InChI=1S/C28H25ClFN5O3/c1-4-21(36)35-16(2)12-34(13-28(35)14-38-15-28)26-19-11-31-24(23(30)25(19)32-27(33-26)37-3)18-9-5-7-17-8-6-10-20(29)22(17)18/h4-11,16H,1,12-15H2,2-3H3
• InChIKey: GNZFAFGSQPOLOE-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 80.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.99
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]prop-2-en-1-one?

The IUPAC name of 1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]prop-2-en-1-one (CID 171828374) is 1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]prop-2-en-1-one?

The canonical SMILES for 1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]prop-2-en-1-one is C=CC(=O)N1C(C)CN(c2nc(OC)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)CC12COC2.

What is the InChIKey of 1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]prop-2-en-1-one?

The InChIKey is GNZFAFGSQPOLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN5O3/c1-4-21(36)35-16(2)12-34(13-28(35)14-38-15-28)26-19-11-31-24(23(30)25(19)32-27(33-26)37-3)18-9-5-7-17-8-6-10-20(29)22(17)18/h4-11,16H,1,12-15H2,2-3H3.

What are the key properties of 1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]prop-2-en-1-one?

1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]prop-2-en-1-one has a molecular weight of 533.99 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]prop-2-en-1-one is sourced from PubChem (CID 171828374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).