tert-butyl (3R)-3-[[2-(2-fluoro-5-isocyanophenyl)-2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-(2-fluoro-5-isocyanophenyl)-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

C77H91F5N10O13 — CID 123600541

IUPACtert-butyl (3R)-3-[[2-(2-fluoro-5-isocyanophenyl)-2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-(2-fluoro-5-isocyanophenyl)-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILES[C-]#[N+]c1ccc(F)c(C2(C)Oc3cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)cc3N(CCNC(=O)OCc3ccccc3)C2=O)c1.[C-]#[N+]c1ccc(F)c(C2(C)Oc3cc(C)c(C(=O)N(C(C)C)[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)cc3N(CCNC(=O)CC)C2=O)c1
InChIInChI=1S/C41H45F4N5O7.C36H46FN5O6/c1-25(2)50(28-14-11-18-48(23-28)38(54)57-39(3,4)5)35(51)29-21-33-34(22-30(29)41(43,44)45)56-40(6,31-20-27(46-7)15-16-32(31)42)36(52)49(33)19-17-47-37(53)55-24-26-12-9-8-10-13-26;1-10-31(43)39-15-17-41-29-20-26(32(44)42(22(2)3)25-12-11-16-40(21-25)34(46)48-35(5,6)7)23(4)18-30(29)47-36(8,33(41)45)27-19-24(38-9)13-14-28(27)37/h8-10,12-13,15-16,20-22,25,28H,11,14,17-19,23-24H2,1-6H3,(H,47,53);13-14,18-20,22,25H,10-12,15-17,21H2,1-8H3,(H,39,43)/t28-,40?;25-,36?/m11/s1
InChIKeyGQJZESOQQPYIBQ-GIZWZCAQSA-N
MW1459.62 g/mol
LogP14.31
Rot. Bonds17

About tert-butyl (3R)-3-[[2-(2-fluoro-5-isocyanophenyl)-2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-(2-fluoro-5-isocyanophenyl)-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-(2-fluoro-5-isocyanophenyl)-2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-(2-fluoro-5-isocyanophenyl)-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 123600541) has the molecular formula C77H91F5N10O13 and a molecular weight of 1459.62 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-(2-fluoro-5-isocyanophenyl)-2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-(2-fluoro-5-isocyanophenyl)-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-(2-fluoro-5-isocyanophenyl)-2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-(2-fluoro-5-isocyanophenyl)-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
PubChem CID123600541
Molecular FormulaC77H91F5N10O13
Molecular Weight1459.62 g/mol
Exact Mass1458.67
IUPAC Nametert-butyl (3R)-3-[[2-(2-fluoro-5-isocyanophenyl)-2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-(2-fluoro-5-isocyanophenyl)-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILES[C-]#[N+]c1ccc(F)c(C2(C)Oc3cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)cc3N(CCNC(=O)OCc3ccccc3)C2=O)c1.[C-]#[N+]c1ccc(F)c(C2(C)Oc3cc(C)c(C(=O)N(C(C)C)[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)cc3N(CCNC(=O)CC)C2=O)c1
InChIInChI=1S/C41H45F4N5O7.C36H46FN5O6/c1-25(2)50(28-14-11-18-48(23-28)38(54)57-39(3,4)5)35(51)29-21-33-34(22-30(29)41(43,44)45)56-40(6,31-20-27(46-7)15-16-32(31)42)36(52)49(33)19-17-47-37(53)55-24-26-12-9-8-10-13-26;1-10-31(43)39-15-17-41-29-20-26(32(44)42(22(2)3)25-12-11-16-40(21-25)34(46)48-35(5,6)7)23(4)18-30(29)47-36(8,33(41)45)27-19-24(38-9)13-14-28(27)37/h8-10,12-13,15-16,20-22,25,28H,11,14,17-19,23-24H2,1-6H3,(H,47,53);13-14,18-20,22,25H,10-12,15-17,21H2,1-8H3,(H,39,43)/t28-,40?;25-,36?/m11/s1
InChIKeyGQJZESOQQPYIBQ-GIZWZCAQSA-N
XLogP14.31
TPSA234.93 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001459.62
LogP ≤ 514.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-3-[[2-(2-fluoro-5-isocyanophenyl)-2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-(2-fluoro-5-isocyanophenyl)-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

N-(2-amino-2-oxoethyl)-3-[3-[4-[3-(dimethylamino)propoxy]phenyl]-7-[(2-naphthalen-2-yloxyacetyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 9853926
N-(2-amino-2-oxoethyl)-3-[3-(3,4-difluorophenyl)-7-[(2-naphthalen-2-yloxyacetyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-(dimethylamino)ethyl]propanamide
CID 9961244
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R)-3-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 49871833
1-(2,2-difluoroacetyl)oxyethyl (3R)-3-[[7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 49872210
1-(cyclohexanecarbonyloxy)ethyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 49872212
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R)-3-[[(2R)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-2,7-bis(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 49872315
N-[(3R)-1-acetylpiperidin-3-yl]-2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide
CID 49872412
1-(2-methylpropanoyloxy)ethyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 49872413
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 49872414
oxan-4-yloxycarbonyloxymethyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 49872511
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R)-3-[[4-[2-[(2,2-difluoroacetyl)amino]ethyl]-7-methyl-3-oxospiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 49872799
methyl N-[2-[(2S)-2-(methoxymethyl)-2-methyl-3-oxo-6-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate;hydrochloride
CID 51354192

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[2-(2-fluoro-5-isocyanophenyl)-2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-(2-fluoro-5-isocyanophenyl)-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-(2-fluoro-5-isocyanophenyl)-2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-(2-fluoro-5-isocyanophenyl)-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 123600541) is tert-butyl (3R)-3-[[2-(2-fluoro-5-isocyanophenyl)-2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-(2-fluoro-5-isocyanophenyl)-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-(2-fluoro-5-isocyanophenyl)-2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-(2-fluoro-5-isocyanophenyl)-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-(2-fluoro-5-isocyanophenyl)-2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-(2-fluoro-5-isocyanophenyl)-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is [C-]#[N+]c1ccc(F)c(C2(C)Oc3cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)cc3N(CCNC(=O)OCc3ccccc3)C2=O)c1.[C-]#[N+]c1ccc(F)c(C2(C)Oc3cc(C)c(C(=O)N(C(C)C)[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)cc3N(CCNC(=O)CC)C2=O)c1.
What is the InChIKey of tert-butyl (3R)-3-[[2-(2-fluoro-5-isocyanophenyl)-2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-(2-fluoro-5-isocyanophenyl)-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?
The InChIKey is GQJZESOQQPYIBQ-GIZWZCAQSA-N. The full InChI is InChI=1S/C41H45F4N5O7.C36H46FN5O6/c1-25(2)50(28-14-11-18-48(23-28)38(54)57-39(3,4)5)35(51)29-21-33-34(22-30(29)41(43,44)45)56-40(6,31-20-27(46-7)15-16-32(31)42)36(52)49(33)19-17-47-37(53)55-24-26-12-9-8-10-13-26;1-10-31(43)39-15-17-41-29-20-26(32(44)42(22(2)3)25-12-11-16-40(21-25)34(46)48-35(5,6)7)23(4)18-30(29)47-36(8,33(41)45)27-19-24(38-9)13-14-28(27)37/h8-10,12-13,15-16,20-22,25,28H,11,14,17-19,23-24H2,1-6H3,(H,47,53);13-14,18-20,22,25H,10-12,15-17,21H2,1-8H3,(H,39,43)/t28-,40?;25-,36?/m11/s1.
What are the key properties of tert-butyl (3R)-3-[[2-(2-fluoro-5-isocyanophenyl)-2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-(2-fluoro-5-isocyanophenyl)-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-(2-fluoro-5-isocyanophenyl)-2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-(2-fluoro-5-isocyanophenyl)-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 1459.62 g/mol, XLogP of 14.31, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[2-(2-fluoro-5-isocyanophenyl)-2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-(2-fluoro-5-isocyanophenyl)-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 123600541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).