8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one

C28H30F3N5O2 — CID 159734944

About 8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one

8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one (PubChem CID 159734944) has the molecular formula C28H30F3N5O2 and a molecular weight of 525.58 g/mol. Its IUPAC name is 8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
• PubChem CID: 159734944
• Molecular Formula: C28H30F3N5O2
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.24
• IUPAC Name: 8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
• SMILES: CC1Oc2c(F)cc(-c3nc(Cc4ccc(N5CCN(C)CC5)c(F)c4)ncc3F)cc2N(C(C)C)C1=O
• InChI: InChI=1S/C28H30F3N5O2/c1-16(2)36-24-14-19(13-21(30)27(24)38-17(3)28(36)37)26-22(31)15-32-25(33-26)12-18-5-6-23(20(29)11-18)35-9-7-34(4)8-10-35/h5-6,11,13-17H,7-10,12H2,1-4H3
• InChIKey: NBSGLLUSDSRTFE-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 61.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one?

The IUPAC name of 8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one (CID 159734944) is 8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one.

What is the SMILES notation for 8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one?

The canonical SMILES for 8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one is CC1Oc2c(F)cc(-c3nc(Cc4ccc(N5CCN(C)CC5)c(F)c4)ncc3F)cc2N(C(C)C)C1=O.

What is the InChIKey of 8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one?

The InChIKey is NBSGLLUSDSRTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O2/c1-16(2)36-24-14-19(13-21(30)27(24)38-17(3)28(36)37)26-22(31)15-32-25(33-26)12-18-5-6-23(20(29)11-18)35-9-7-34(4)8-10-35/h5-6,11,13-17H,7-10,12H2,1-4H3.

What are the key properties of 8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one?

8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one has a molecular weight of 525.58 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 159734944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).