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

C31H29F3N4O — CID 159406391

About 8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-phenyl-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-phenyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 159406391) has the molecular formula C31H29F3N4O and a molecular weight of 530.59 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-phenyl-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-phenyl-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 159406391
• Molecular Formula: C31H29F3N4O
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.23
• IUPAC Name: 8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-phenyl-2,3-dihydro-1,4-benzoxazine
• SMILES: CN1CCC(c2ccc(Cc3ncc(F)c(-c4cc(F)c5c(c4)N(c4ccccc4)CCO5)n3)cc2F)CC1
• InChI: InChI=1S/C31H29F3N4O/c1-37-11-9-21(10-12-37)24-8-7-20(15-25(24)32)16-29-35-19-27(34)30(36-29)22-17-26(33)31-28(18-22)38(13-14-39-31)23-5-3-2-4-6-23/h2-8,15,17-19,21H,9-14,16H2,1H3
• InChIKey: LNZWBAKRFJRRHG-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 41.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	6.49
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-phenyl-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-phenyl-2,3-dihydro-1,4-benzoxazine (CID 159406391) is 8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-phenyl-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-phenyl-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-phenyl-2,3-dihydro-1,4-benzoxazine is CN1CCC(c2ccc(Cc3ncc(F)c(-c4cc(F)c5c(c4)N(c4ccccc4)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-phenyl-2,3-dihydro-1,4-benzoxazine?

The InChIKey is LNZWBAKRFJRRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O/c1-37-11-9-21(10-12-37)24-8-7-20(15-25(24)32)16-29-35-19-27(34)30(36-29)22-17-26(33)31-28(18-22)38(13-14-39-31)23-5-3-2-4-6-23/h2-8,15,17-19,21H,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-phenyl-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-phenyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 530.59 g/mol, XLogP of 6.49, 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-phenyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 159406391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).