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

C27H29F3N4O2 — CID 162098644

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

3-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]propanamide (PubChem CID 162098644) has the molecular formula C27H29F3N4O2 and a molecular weight of 498.55 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]propanamide
• PubChem CID: 162098644
• Molecular Formula: C27H29F3N4O2
• Molecular Weight: 498.55 g/mol
• Exact Mass: 498.22
• IUPAC Name: 3-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]propanamide
• SMILES: CC(C)N1CC(C)(C)Oc2c(F)cc(-c3nc(Cc4ccc(CCC(N)=O)c(F)c4)ncc3F)cc21
• InChI: InChI=1S/C27H29F3N4O2/c1-15(2)34-14-27(3,4)36-26-20(29)11-18(12-22(26)34)25-21(30)13-32-24(33-25)10-16-5-6-17(19(28)9-16)7-8-23(31)35/h5-6,9,11-13,15H,7-8,10,14H2,1-4H3,(H2,31,35)
• InChIKey: ZEOUVXYYZDZNSS-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 81.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.55
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]propanamide (CID 162098644) is 3-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]propanamide.

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

The canonical SMILES for 3-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]propanamide is CC(C)N1CC(C)(C)Oc2c(F)cc(-c3nc(Cc4ccc(CCC(N)=O)c(F)c4)ncc3F)cc21.

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

The InChIKey is ZEOUVXYYZDZNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O2/c1-15(2)34-14-27(3,4)36-26-20(29)11-18(12-22(26)34)25-21(30)13-32-24(33-25)10-16-5-6-17(19(28)9-16)7-8-23(31)35/h5-6,9,11-13,15H,7-8,10,14H2,1-4H3,(H2,31,35).

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

3-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]propanamide has a molecular weight of 498.55 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]propanamide is sourced from PubChem (CID 162098644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).