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

C29H41F3N4O7 — CID 174722846

IUPAC[(3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCOC(=O)NCCN1C(=O)C(C)(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(OC(=O)C(C)(C)C)C3)cc21
InChIInChI=1S/C29H41F3N4O7/c1-17(2)36(18-10-9-12-34(16-18)43-25(39)27(3,4)5)23(37)19-14-21-22(15-20(19)29(30,31)32)42-28(6,7)24(38)35(21)13-11-33-26(40)41-8/h14-15,17-18H,9-13,16H2,1-8H3,(H,33,40)/t18-/m1/s1
InChIKeyQWMKHMZGJKGDDF-GOSISDBHSA-N
MW614.66 g/mol
LogP4.38
Rot. Bonds7

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

[(3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174722846) has the molecular formula C29H41F3N4O7 and a molecular weight of 614.66 g/mol. Its IUPAC name is [(3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174722846
Molecular FormulaC29H41F3N4O7
Molecular Weight614.66 g/mol
Exact Mass614.29
IUPAC Name[(3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCOC(=O)NCCN1C(=O)C(C)(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(OC(=O)C(C)(C)C)C3)cc21
InChIInChI=1S/C29H41F3N4O7/c1-17(2)36(18-10-9-12-34(16-18)43-25(39)27(3,4)5)23(37)19-14-21-22(15-20(19)29(30,31)32)42-28(6,7)24(38)35(21)13-11-33-26(40)41-8/h14-15,17-18H,9-13,16H2,1-8H3,(H,33,40)/t18-/m1/s1
InChIKeyQWMKHMZGJKGDDF-GOSISDBHSA-N
XLogP4.38
TPSA117.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.66
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate (CID 174722846) is [(3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate is COC(=O)NCCN1C(=O)C(C)(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(OC(=O)C(C)(C)C)C3)cc21.
What is the InChIKey of [(3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is QWMKHMZGJKGDDF-GOSISDBHSA-N. The full InChI is InChI=1S/C29H41F3N4O7/c1-17(2)36(18-10-9-12-34(16-18)43-25(39)27(3,4)5)23(37)19-14-21-22(15-20(19)29(30,31)32)42-28(6,7)24(38)35(21)13-11-33-26(40)41-8/h14-15,17-18H,9-13,16H2,1-8H3,(H,33,40)/t18-/m1/s1.
What are the key properties of [(3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate?
[(3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 614.66 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174722846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).