tert-butyl (3R)-3-[[2-(5-cyano-2-fluorophenyl)-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

C41H45F4N5O7 — CID 67332641

IUPACtert-butyl (3R)-3-[[2-(5-cyano-2-fluorophenyl)-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(c1cc(C#N)ccc1F)C(=O)N2CCNC(=O)OCc1ccccc1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C41H45F4N5O7/c1-25(2)50(28-13-10-17-48(23-28)38(54)57-39(3,4)5)35(51)29-20-33-34(21-30(29)41(43,44)45)56-40(6,31-19-27(22-46)14-15-32(31)42)36(52)49(33)18-16-47-37(53)55-24-26-11-8-7-9-12-26/h7-9,11-12,14-15,19-21,25,28H,10,13,16-18,23-24H2,1-6H3,(H,47,53)/t28-,40?/m1/s1
InChIKeyXKLKAAWHHOPYBG-NOPHWGCKSA-N
MW795.83 g/mol
LogP7.53
Rot. Bonds9

About tert-butyl (3R)-3-[[2-(5-cyano-2-fluorophenyl)-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[2-(5-cyano-2-fluorophenyl)-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 67332641) has the molecular formula C41H45F4N5O7 and a molecular weight of 795.83 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-(5-cyano-2-fluorophenyl)-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[2-(5-cyano-2-fluorophenyl)-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
PubChem CID67332641
Molecular FormulaC41H45F4N5O7
Molecular Weight795.83 g/mol
Exact Mass795.33
IUPAC Nametert-butyl (3R)-3-[[2-(5-cyano-2-fluorophenyl)-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(c1cc(C#N)ccc1F)C(=O)N2CCNC(=O)OCc1ccccc1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C41H45F4N5O7/c1-25(2)50(28-13-10-17-48(23-28)38(54)57-39(3,4)5)35(51)29-20-33-34(21-30(29)41(43,44)45)56-40(6,31-19-27(22-46)14-15-32(31)42)36(52)49(33)18-16-47-37(53)55-24-26-11-8-7-9-12-26/h7-9,11-12,14-15,19-21,25,28H,10,13,16-18,23-24H2,1-6H3,(H,47,53)/t28-,40?/m1/s1
InChIKeyXKLKAAWHHOPYBG-NOPHWGCKSA-N
XLogP7.53
TPSA141.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.83
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3R)-3-[[2-(5-cyano-2-fluorophenyl)-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-[[2-(5-bromo-2-fluorophenyl)-2,7-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 58375977
tert-butyl (3R)-3-[[(2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 58376022
tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanethioylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 86656348
tert-butyl 3-[[3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 76770037
tert-butyl (3R)-3-[[7-chloro-2-methyl-3-oxo-2-phenyl-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 91526956
(3R)-3-[[7-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
CID 67332951
tert-butyl (3R)-3-[[2-methyl-3-oxo-2-(prop-1-ynoxymethyl)-4-[2-(prop-1-ynylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 86656374
tert-butyl (3R)-3-[[4-but-3-enyl-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 67331220
(3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
CID 67331270
(3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
CID 67331531
tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-difluoro-7-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-difluoro-7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 159173182
tert-butyl (3R)-3-[[2-[(2-ethoxy-2-oxoethoxy)methyl]-4-(4-methoxybutyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 91531727

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[2-(5-cyano-2-fluorophenyl)-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[2-(5-cyano-2-fluorophenyl)-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 67332641) is tert-butyl (3R)-3-[[2-(5-cyano-2-fluorophenyl)-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[2-(5-cyano-2-fluorophenyl)-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[2-(5-cyano-2-fluorophenyl)-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is CC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(c1cc(C#N)ccc1F)C(=O)N2CCNC(=O)OCc1ccccc1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[[2-(5-cyano-2-fluorophenyl)-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The InChIKey is XKLKAAWHHOPYBG-NOPHWGCKSA-N. The full InChI is InChI=1S/C41H45F4N5O7/c1-25(2)50(28-13-10-17-48(23-28)38(54)57-39(3,4)5)35(51)29-20-33-34(21-30(29)41(43,44)45)56-40(6,31-19-27(22-46)14-15-32(31)42)36(52)49(33)18-16-47-37(53)55-24-26-11-8-7-9-12-26/h7-9,11-12,14-15,19-21,25,28H,10,13,16-18,23-24H2,1-6H3,(H,47,53)/t28-,40?/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[2-(5-cyano-2-fluorophenyl)-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[2-(5-cyano-2-fluorophenyl)-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 795.83 g/mol, XLogP of 7.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[2-(5-cyano-2-fluorophenyl)-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 67332641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).