[(3R)-3-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-7-(difluoromethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate

C29H40F4N4O6 — CID 174722631

About [(3R)-3-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-7-(difluoromethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate

[(3R)-3-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-7-(difluoromethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174722631) has the molecular formula C29H40F4N4O6 and a molecular weight of 616.65 g/mol. Its IUPAC name is [(3R)-3-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-7-(difluoromethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(3R)-3-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-7-(difluoromethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate
• PubChem CID: 174722631
• Molecular Formula: C29H40F4N4O6
• Molecular Weight: 616.65 g/mol
• Exact Mass: 616.29
• IUPAC Name: [(3R)-3-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-7-(difluoromethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate
• SMILES: CC(C)N(C(=O)c1cc2c(cc1C(F)F)OC(C)(C)C(=O)N2CCNC(=O)C(F)F)[C@@H]1CCCN(OC(=O)C(C)(C)C)C1
• InChI: InChI=1S/C29H40F4N4O6/c1-16(2)37(17-9-8-11-35(15-17)43-27(41)28(3,4)5)25(39)19-13-20-21(14-18(19)22(30)31)42-29(6,7)26(40)36(20)12-10-34-24(38)23(32)33/h13-14,16-17,22-23H,8-12,15H2,1-7H3,(H,34,38)/t17-/m1/s1
• InChIKey: OSKPDUCPJBEWSL-QGZVFWFLSA-N
• XLogP: 4.33
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.65
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-7-(difluoromethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate?

The IUPAC name of [(3R)-3-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-7-(difluoromethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate (CID 174722631) is [(3R)-3-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-7-(difluoromethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(3R)-3-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-7-(difluoromethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [(3R)-3-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-7-(difluoromethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate is CC(C)N(C(=O)c1cc2c(cc1C(F)F)OC(C)(C)C(=O)N2CCNC(=O)C(F)F)[C@@H]1CCCN(OC(=O)C(C)(C)C)C1.

What is the InChIKey of [(3R)-3-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-7-(difluoromethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate?

The InChIKey is OSKPDUCPJBEWSL-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H40F4N4O6/c1-16(2)37(17-9-8-11-35(15-17)43-27(41)28(3,4)5)25(39)19-13-20-21(14-18(19)22(30)31)42-29(6,7)26(40)36(20)12-10-34-24(38)23(32)33/h13-14,16-17,22-23H,8-12,15H2,1-7H3,(H,34,38)/t17-/m1/s1.

What are the key properties of [(3R)-3-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-7-(difluoromethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate?

[(3R)-3-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-7-(difluoromethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 616.65 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-7-(difluoromethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174722631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).