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

C70H76F6N6O13 — CID 123313232

IUPACtert-butyl (3R)-3-[[2-methyl-2-(3-methylphenyl)-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;methyl 2-methyl-2-(3-methylphenyl)-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1C(F)(F)F)OC(C)(c1cccc(C)c1)C(=O)N2CCNC(=O)OCc1ccccc1.Cc1cccc(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
InChIInChI=1S/C41H49F3N4O7.C29H27F3N2O6/c1-26(2)48(30-17-12-19-46(24-30)38(52)55-39(4,5)6)35(49)31-22-33-34(23-32(31)41(42,43)44)54-40(7,29-16-11-13-27(3)21-29)36(50)47(33)20-18-45-37(51)53-25-28-14-9-8-10-15-28;1-18-8-7-11-20(14-18)28(2)26(36)34(13-12-33-27(37)39-17-19-9-5-4-6-10-19)23-15-21(25(35)38-3)22(29(30,31)32)16-24(23)40-28/h8-11,13-16,21-23,26,30H,12,17-20,24-25H2,1-7H3,(H,45,51);4-11,14-16H,12-13,17H2,1-3H3,(H,33,37)/t30-,40?;/m1./s1
InChIKeyIDIUPJRXYFVIGM-WDYGXLDHSA-N
MW1323.39 g/mol
LogP13.20
Rot. Bonds16

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

tert-butyl (3R)-3-[[2-methyl-2-(3-methylphenyl)-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;methyl 2-methyl-2-(3-methylphenyl)-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate (PubChem CID 123313232) has the molecular formula C70H76F6N6O13 and a molecular weight of 1323.39 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-methyl-2-(3-methylphenyl)-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;methyl 2-methyl-2-(3-methylphenyl)-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[2-methyl-2-(3-methylphenyl)-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;methyl 2-methyl-2-(3-methylphenyl)-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate
PubChem CID123313232
Molecular FormulaC70H76F6N6O13
Molecular Weight1323.39 g/mol
Exact Mass1322.54
IUPAC Nametert-butyl (3R)-3-[[2-methyl-2-(3-methylphenyl)-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;methyl 2-methyl-2-(3-methylphenyl)-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1C(F)(F)F)OC(C)(c1cccc(C)c1)C(=O)N2CCNC(=O)OCc1ccccc1.Cc1cccc(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
InChIInChI=1S/C41H49F3N4O7.C29H27F3N2O6/c1-26(2)48(30-17-12-19-46(24-30)38(52)55-39(4,5)6)35(49)31-22-33-34(23-32(31)41(42,43)44)54-40(7,29-16-11-13-27(3)21-29)36(50)47(33)20-18-45-37(51)53-25-28-14-9-8-10-15-28;1-18-8-7-11-20(14-18)28(2)26(36)34(13-12-33-27(37)39-17-19-9-5-4-6-10-19)23-15-21(25(35)38-3)22(29(30,31)32)16-24(23)40-28/h8-11,13-16,21-23,26,30H,12,17-20,24-25H2,1-7H3,(H,45,51);4-11,14-16H,12-13,17H2,1-3H3,(H,33,37)/t30-,40?;/m1./s1
InChIKeyIDIUPJRXYFVIGM-WDYGXLDHSA-N
XLogP13.20
TPSA211.89 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001323.39
LogP ≤ 513.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 3-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
CID 168287036
N-[2,9-dioxo-3-(2-piperazin-1-ylethyl)-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 118735128
N-[2,9-dioxo-3-(3-piperazin-1-ylpropyl)-1H-pyrano[2,3-f][1,4]benzoxazin-8-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 118735137
tert-butyl 4-[[8-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]-2,9-dioxo-1H-pyrano[2,3-f][1,4]benzoxazin-3-yl]methyl]piperazine-1-carboxylate
CID 118735120
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
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R)-3-[[2-(methoxymethyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 49871832
(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
N-[(3R)-1-[(2S)-2-aminopropanoyl]piperidin-3-yl]-2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide
CID 49872311
(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-[(2S)-2-hydroxypropanoyl]piperidin-3-yl]-2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide
CID 49872411

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[2-methyl-2-(3-methylphenyl)-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;methyl 2-methyl-2-(3-methylphenyl)-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[2-methyl-2-(3-methylphenyl)-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;methyl 2-methyl-2-(3-methylphenyl)-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate (CID 123313232) is tert-butyl (3R)-3-[[2-methyl-2-(3-methylphenyl)-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;methyl 2-methyl-2-(3-methylphenyl)-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[2-methyl-2-(3-methylphenyl)-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;methyl 2-methyl-2-(3-methylphenyl)-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[2-methyl-2-(3-methylphenyl)-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;methyl 2-methyl-2-(3-methylphenyl)-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate is COC(=O)c1cc2c(cc1C(F)(F)F)OC(C)(c1cccc(C)c1)C(=O)N2CCNC(=O)OCc1ccccc1.Cc1cccc(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.
What is the InChIKey of tert-butyl (3R)-3-[[2-methyl-2-(3-methylphenyl)-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;methyl 2-methyl-2-(3-methylphenyl)-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate?
The InChIKey is IDIUPJRXYFVIGM-WDYGXLDHSA-N. The full InChI is InChI=1S/C41H49F3N4O7.C29H27F3N2O6/c1-26(2)48(30-17-12-19-46(24-30)38(52)55-39(4,5)6)35(49)31-22-33-34(23-32(31)41(42,43)44)54-40(7,29-16-11-13-27(3)21-29)36(50)47(33)20-18-45-37(51)53-25-28-14-9-8-10-15-28;1-18-8-7-11-20(14-18)28(2)26(36)34(13-12-33-27(37)39-17-19-9-5-4-6-10-19)23-15-21(25(35)38-3)22(29(30,31)32)16-24(23)40-28/h8-11,13-16,21-23,26,30H,12,17-20,24-25H2,1-7H3,(H,45,51);4-11,14-16H,12-13,17H2,1-3H3,(H,33,37)/t30-,40?;/m1./s1.
What are the key properties of tert-butyl (3R)-3-[[2-methyl-2-(3-methylphenyl)-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;methyl 2-methyl-2-(3-methylphenyl)-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate?
tert-butyl (3R)-3-[[2-methyl-2-(3-methylphenyl)-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;methyl 2-methyl-2-(3-methylphenyl)-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate has a molecular weight of 1323.39 g/mol, XLogP of 13.20, 16 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-methyl-2-(3-methylphenyl)-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;methyl 2-methyl-2-(3-methylphenyl)-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 123313232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).