[3-[[4-(2-aminoethyl)-2-(methoxymethyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate

C28H41F3N4O6 — CID 174623835

IUPAC[3-[[4-(2-aminoethyl)-2-(methoxymethyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCOCC1(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)C3CCCN(OC(=O)C(C)(C)C)C3)cc2N(CCN)C1=O
InChIInChI=1S/C28H41F3N4O6/c1-17(2)35(18-9-8-11-33(15-18)41-25(38)26(3,4)5)23(36)19-13-21-22(14-20(19)28(29,30)31)40-27(6,16-39-7)24(37)34(21)12-10-32/h13-14,17-18H,8-12,15-16,32H2,1-7H3
InChIKeySNBCJDUNRQYVHK-UHFFFAOYSA-N
MW586.65 g/mol
LogP3.61
Rot. Bonds8

About [3-[[4-(2-aminoethyl)-2-(methoxymethyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate

[3-[[4-(2-aminoethyl)-2-(methoxymethyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174623835) has the molecular formula C28H41F3N4O6 and a molecular weight of 586.65 g/mol. Its IUPAC name is [3-[[4-(2-aminoethyl)-2-(methoxymethyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[[4-(2-aminoethyl)-2-(methoxymethyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174623835
Molecular FormulaC28H41F3N4O6
Molecular Weight586.65 g/mol
Exact Mass586.30
IUPAC Name[3-[[4-(2-aminoethyl)-2-(methoxymethyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCOCC1(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)C3CCCN(OC(=O)C(C)(C)C)C3)cc2N(CCN)C1=O
InChIInChI=1S/C28H41F3N4O6/c1-17(2)35(18-9-8-11-33(15-18)41-25(38)26(3,4)5)23(36)19-13-21-22(14-20(19)28(29,30)31)40-27(6,16-39-7)24(37)34(21)12-10-32/h13-14,17-18H,8-12,15-16,32H2,1-7H3
InChIKeySNBCJDUNRQYVHK-UHFFFAOYSA-N
XLogP3.61
TPSA114.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.65
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [3-[[4-(2-aminoethyl)-2-(methoxymethyl)-2-methyl-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 [3-[[4-(2-aminoethyl)-2-(methoxymethyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [3-[[4-(2-aminoethyl)-2-(methoxymethyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate (CID 174623835) is [3-[[4-(2-aminoethyl)-2-(methoxymethyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[[4-(2-aminoethyl)-2-(methoxymethyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-[[4-(2-aminoethyl)-2-(methoxymethyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate is COCC1(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)C3CCCN(OC(=O)C(C)(C)C)C3)cc2N(CCN)C1=O.
What is the InChIKey of [3-[[4-(2-aminoethyl)-2-(methoxymethyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is SNBCJDUNRQYVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41F3N4O6/c1-17(2)35(18-9-8-11-33(15-18)41-25(38)26(3,4)5)23(36)19-13-21-22(14-20(19)28(29,30)31)40-27(6,16-39-7)24(37)34(21)12-10-32/h13-14,17-18H,8-12,15-16,32H2,1-7H3.
What are the key properties of [3-[[4-(2-aminoethyl)-2-(methoxymethyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate?
[3-[[4-(2-aminoethyl)-2-(methoxymethyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 586.65 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(2-aminoethyl)-2-(methoxymethyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174623835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).