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

C32H37F3N4O — CID 158823105

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

4-(cyclohexylmethyl)-8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 158823105) has the molecular formula C32H37F3N4O and a molecular weight of 550.67 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 4-(cyclohexylmethyl)-8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 158823105
• Molecular Formula: C32H37F3N4O
• Molecular Weight: 550.67 g/mol
• Exact Mass: 550.29
• IUPAC Name: 4-(cyclohexylmethyl)-8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine
• SMILES: CN1CCC(c2ccc(Cc3ncc(F)c(-c4cc(F)c5c(c4)N(CC4CCCCC4)CCO5)n3)cc2F)CC1
• InChI: InChI=1S/C32H37F3N4O/c1-38-11-9-23(10-12-38)25-8-7-22(15-26(25)33)16-30-36-19-28(35)31(37-30)24-17-27(34)32-29(18-24)39(13-14-40-32)20-21-5-3-2-4-6-21/h7-8,15,17-19,21,23H,2-6,9-14,16,20H2,1H3
• InChIKey: IWCRVYRCXHAOEH-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 41.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.67
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-(cyclohexylmethyl)-8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine (CID 158823105) is 4-(cyclohexylmethyl)-8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine.

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

The canonical SMILES for 4-(cyclohexylmethyl)-8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine is CN1CCC(c2ccc(Cc3ncc(F)c(-c4cc(F)c5c(c4)N(CC4CCCCC4)CCO5)n3)cc2F)CC1.

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

The InChIKey is IWCRVYRCXHAOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N4O/c1-38-11-9-23(10-12-38)25-8-7-22(15-26(25)33)16-30-36-19-28(35)31(37-30)24-17-27(34)32-29(18-24)39(13-14-40-32)20-21-5-3-2-4-6-21/h7-8,15,17-19,21,23H,2-6,9-14,16,20H2,1H3.

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

4-(cyclohexylmethyl)-8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 550.67 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclohexylmethyl)-8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 158823105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).