1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,10-dimethyl-8,9-dihydropyrimido[4,5-f][1,4]benzoxazin-6-yl]piperidin-1-yl]ethanone

C28H32F3N5O2 — CID 162383547

About 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,10-dimethyl-8,9-dihydropyrimido[4,5-f][1,4]benzoxazin-6-yl]piperidin-1-yl]ethanone

1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,10-dimethyl-8,9-dihydropyrimido[4,5-f][1,4]benzoxazin-6-yl]piperidin-1-yl]ethanone (PubChem CID 162383547) has the molecular formula C28H32F3N5O2 and a molecular weight of 527.59 g/mol. Its IUPAC name is 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,10-dimethyl-8,9-dihydropyrimido[4,5-f][1,4]benzoxazin-6-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,10-dimethyl-8,9-dihydropyrimido[4,5-f][1,4]benzoxazin-6-yl]piperidin-1-yl]ethanone
• PubChem CID: 162383547
• Molecular Formula: C28H32F3N5O2
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.25
• IUPAC Name: 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,10-dimethyl-8,9-dihydropyrimido[4,5-f][1,4]benzoxazin-6-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nc(C)nc3c3c2OCCN3C)CC1
• InChI: InChI=1S/C28H32F3N5O2/c1-15(19-6-5-7-20(23(19)29)27(30)31)32-28-22-14-21(18-8-10-36(11-9-18)17(3)37)26-25(35(4)12-13-38-26)24(22)33-16(2)34-28/h5-7,14-15,18,27H,8-13H2,1-4H3,(H,32,33,34)/t15-/m1/s1
• InChIKey: ONRSZRASDWSKAJ-OAHLLOKOSA-N
• XLogP: 5.74
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,10-dimethyl-8,9-dihydropyrimido[4,5-f][1,4]benzoxazin-6-yl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,10-dimethyl-8,9-dihydropyrimido[4,5-f][1,4]benzoxazin-6-yl]piperidin-1-yl]ethanone (CID 162383547) is 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,10-dimethyl-8,9-dihydropyrimido[4,5-f][1,4]benzoxazin-6-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,10-dimethyl-8,9-dihydropyrimido[4,5-f][1,4]benzoxazin-6-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,10-dimethyl-8,9-dihydropyrimido[4,5-f][1,4]benzoxazin-6-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nc(C)nc3c3c2OCCN3C)CC1.

What is the InChIKey of 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,10-dimethyl-8,9-dihydropyrimido[4,5-f][1,4]benzoxazin-6-yl]piperidin-1-yl]ethanone?

The InChIKey is ONRSZRASDWSKAJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C28H32F3N5O2/c1-15(19-6-5-7-20(23(19)29)27(30)31)32-28-22-14-21(18-8-10-36(11-9-18)17(3)37)26-25(35(4)12-13-38-26)24(22)33-16(2)34-28/h5-7,14-15,18,27H,8-13H2,1-4H3,(H,32,33,34)/t15-/m1/s1.

What are the key properties of 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,10-dimethyl-8,9-dihydropyrimido[4,5-f][1,4]benzoxazin-6-yl]piperidin-1-yl]ethanone?

1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,10-dimethyl-8,9-dihydropyrimido[4,5-f][1,4]benzoxazin-6-yl]piperidin-1-yl]ethanone has a molecular weight of 527.59 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,10-dimethyl-8,9-dihydropyrimido[4,5-f][1,4]benzoxazin-6-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 162383547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).