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

C40H48BrFN4O7 — CID 58375977

IUPACtert-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
SMILESCc1cc2c(cc1C(=O)N(C(C)C)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)N(CCNC(=O)OCc1ccccc1)C(=O)C(C)(c1cc(Br)ccc1F)O2
InChIInChI=1S/C40H48BrFN4O7/c1-25(2)46(29-14-11-18-44(23-29)38(50)53-39(4,5)6)35(47)30-22-33-34(20-26(30)3)52-40(7,31-21-28(41)15-16-32(31)42)36(48)45(33)19-17-43-37(49)51-24-27-12-9-8-10-13-27/h8-10,12-13,15-16,20-22,25,29H,11,14,17-19,23-24H2,1-7H3,(H,43,49)/t29-,40?/m1/s1
InChIKeyBCRRENUZJZRYQR-OMHXHVLMSA-N
MW795.75 g/mol
LogP7.71
Rot. Bonds9

About 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

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 (PubChem CID 58375977) has the molecular formula C40H48BrFN4O7 and a molecular weight of 795.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID58375977
Molecular FormulaC40H48BrFN4O7
Molecular Weight795.75 g/mol
Exact Mass794.27
IUPAC Nametert-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
SMILESCc1cc2c(cc1C(=O)N(C(C)C)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)N(CCNC(=O)OCc1ccccc1)C(=O)C(C)(c1cc(Br)ccc1F)O2
InChIInChI=1S/C40H48BrFN4O7/c1-25(2)46(29-14-11-18-44(23-29)38(50)53-39(4,5)6)35(47)30-22-33-34(20-26(30)3)52-40(7,31-21-28(41)15-16-32(31)42)36(48)45(33)19-17-43-37(49)51-24-27-12-9-8-10-13-27/h8-10,12-13,15-16,20-22,25,29H,11,14,17-19,23-24H2,1-7H3,(H,43,49)/t29-,40?/m1/s1
InChIKeyBCRRENUZJZRYQR-OMHXHVLMSA-N
XLogP7.71
TPSA117.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.75
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
(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-[[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-[[4-(2-aminoethyl)-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 67331189
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
tert-butyl (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 91220163
tert-butyl (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2,2,7-trimethyl-3-oxo-1,4-benzothiazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 90950459
(3R)-3-[[2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
CID 67330811
tert-butyl (3R)-3-[[(E)-3-[2-ethenyl-6,6-dimethyl-5-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-thiazin-3-yl]-2-methylprop-2-enoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 89017352
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2c(cc1C(=O)N(C(C)C)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)N(CCNC(=O)OCc1ccccc1)C(=O)C(C)(c1cc(Br)ccc1F)O2.
What is the InChIKey of 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?
The InChIKey is BCRRENUZJZRYQR-OMHXHVLMSA-N. The full InChI is InChI=1S/C40H48BrFN4O7/c1-25(2)46(29-14-11-18-44(23-29)38(50)53-39(4,5)6)35(47)30-22-33-34(20-26(30)3)52-40(7,31-21-28(41)15-16-32(31)42)36(48)45(33)19-17-43-37(49)51-24-27-12-9-8-10-13-27/h8-10,12-13,15-16,20-22,25,29H,11,14,17-19,23-24H2,1-7H3,(H,43,49)/t29-,40?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 795.75 g/mol, XLogP of 7.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58375977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).