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

C76H94F6N8O14 — CID 123289144

IUPACtert-butyl (3R)-3-[[2-(3-hydroxyphenyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-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
SMILESCCC(=O)NCCN1C(=O)C(C)(c2cccc(O)c2)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc21.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.C35H45F3N4O7/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;1-8-29(44)39-14-16-41-27-18-25(30(45)42(21(2)3)23-12-10-15-40(20-23)32(47)49-33(4,5)6)26(35(36,37)38)19-28(27)48-34(7,31(41)46)22-11-9-13-24(43)17-22/h8-11,13-16,21-23,26,30H,12,17-20,24-25H2,1-7H3,(H,45,51);9,11,13,17-19,21,23,43H,8,10,12,14-16,20H2,1-7H3,(H,39,44)/t30-,40?;23-,34?/m11/s1
InChIKeyMNCRASISSKVDOD-LYORISOFSA-N
MW1457.62 g/mol
LogP13.66
Rot. Bonds17

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

tert-butyl (3R)-3-[[2-(3-hydroxyphenyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-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 (PubChem CID 123289144) has the molecular formula C76H94F6N8O14 and a molecular weight of 1457.62 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-(3-hydroxyphenyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-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.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[2-(3-hydroxyphenyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-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
PubChem CID123289144
Molecular FormulaC76H94F6N8O14
Molecular Weight1457.62 g/mol
Exact Mass1456.68
IUPAC Nametert-butyl (3R)-3-[[2-(3-hydroxyphenyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-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
SMILESCCC(=O)NCCN1C(=O)C(C)(c2cccc(O)c2)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc21.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.C35H45F3N4O7/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;1-8-29(44)39-14-16-41-27-18-25(30(45)42(21(2)3)23-12-10-15-40(20-23)32(47)49-33(4,5)6)26(35(36,37)38)19-28(27)48-34(7,31(41)46)22-11-9-13-24(43)17-22/h8-11,13-16,21-23,26,30H,12,17-20,24-25H2,1-7H3,(H,45,51);9,11,13,17-19,21,23,43H,8,10,12,14-16,20H2,1-7H3,(H,39,44)/t30-,40?;23-,34?/m11/s1
InChIKeyMNCRASISSKVDOD-LYORISOFSA-N
XLogP13.66
TPSA246.44 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001457.62
LogP ≤ 513.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Related Compounds

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-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
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
benzyl N-benzyl-N-[2-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2-methyl-3-oxo-2-(phenoxymethyl)-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate
CID 58375797
4-[2-[(2,2-difluoroacetyl)amino]ethyl]-N-[4-(2-hydroxyethyl)cyclohexyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
CID 58375801
tert-butyl (3R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 58375809
N-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclohexyl]-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
CID 58375859
benzyl N-[2-[6-[ethyl-[(1S,2R)-2-phenylcyclohexyl]carbamoyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]ethyl]carbamate
CID 58375861
tert-butyl (3R)-3-[[(2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 58375873
4-[2-[(2,2-difluoroacetyl)amino]ethyl]-N-[4-(2-hydroxyethyl)cyclohexyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxamide
CID 58375884
tert-butyl (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2-(oxan-4-yl)-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 58375891
tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 58375909

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[2-(3-hydroxyphenyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-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?
The IUPAC name of tert-butyl (3R)-3-[[2-(3-hydroxyphenyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-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 (CID 123289144) is tert-butyl (3R)-3-[[2-(3-hydroxyphenyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-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.
What is the SMILES notation for tert-butyl (3R)-3-[[2-(3-hydroxyphenyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-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?
The canonical SMILES for tert-butyl (3R)-3-[[2-(3-hydroxyphenyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-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 is CCC(=O)NCCN1C(=O)C(C)(c2cccc(O)c2)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc21.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-(3-hydroxyphenyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-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?
The InChIKey is MNCRASISSKVDOD-LYORISOFSA-N. The full InChI is InChI=1S/C41H49F3N4O7.C35H45F3N4O7/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;1-8-29(44)39-14-16-41-27-18-25(30(45)42(21(2)3)23-12-10-15-40(20-23)32(47)49-33(4,5)6)26(35(36,37)38)19-28(27)48-34(7,31(41)46)22-11-9-13-24(43)17-22/h8-11,13-16,21-23,26,30H,12,17-20,24-25H2,1-7H3,(H,45,51);9,11,13,17-19,21,23,43H,8,10,12,14-16,20H2,1-7H3,(H,39,44)/t30-,40?;23-,34?/m11/s1.
What are the key properties of tert-butyl (3R)-3-[[2-(3-hydroxyphenyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-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?
tert-butyl (3R)-3-[[2-(3-hydroxyphenyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-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 has a molecular weight of 1457.62 g/mol, XLogP of 13.66, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[2-(3-hydroxyphenyl)-2-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-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 is sourced from PubChem (CID 123289144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).