8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine

C35H34F4N4O — CID 159855151

About 8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine

8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 159855151) has the molecular formula C35H34F4N4O and a molecular weight of 602.68 g/mol. Its IUPAC name is 8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 159855151
• Molecular Formula: C35H34F4N4O
• Molecular Weight: 602.68 g/mol
• Exact Mass: 602.27
• IUPAC Name: 8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine
• SMILES: CN1CCC(c2ccc(Cc3ncc(F)c(-c4cc(F)c5c(c4)N(C4CCCc6ccc(F)cc64)CCO5)n3)cc2F)CC1
• InChI: InChI=1S/C35H34F4N4O/c1-42-11-9-23(10-12-42)26-8-5-21(15-28(26)37)16-33-40-20-30(39)34(41-33)24-17-29(38)35-32(18-24)43(13-14-44-35)31-4-2-3-22-6-7-25(36)19-27(22)31/h5-8,15,17-20,23,31H,2-4,9-14,16H2,1H3
• InChIKey: NQKXLIDVUSRISV-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 41.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.68
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine (CID 159855151) is 8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine is CN1CCC(c2ccc(Cc3ncc(F)c(-c4cc(F)c5c(c4)N(C4CCCc6ccc(F)cc64)CCO5)n3)cc2F)CC1.

What is the InChIKey of 8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine?

The InChIKey is NQKXLIDVUSRISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F4N4O/c1-42-11-9-23(10-12-42)26-8-5-21(15-28(26)37)16-33-40-20-30(39)34(41-33)24-17-29(38)35-32(18-24)43(13-14-44-35)31-4-2-3-22-6-7-25(36)19-27(22)31/h5-8,15,17-20,23,31H,2-4,9-14,16H2,1H3.

What are the key properties of 8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine?

8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 602.68 g/mol, XLogP of 7.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 159855151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).