[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate

C34H40BrF3N6O5 — CID 58977151

IUPAC[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate

SMILESCN1CC2CC1CN2C1CCN(C(=O)[C@@H](Cc2cc(Br)c(N)c(C(F)(F)F)c2)OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)CC1

InChIInChI=1S/C34H40BrF3N6O5/c1-41-18-23-17-22(41)19-44(23)21-6-10-42(11-7-21)30(45)28(16-20-14-25(34(36,37)38)29(39)26(35)15-20)48-32(47)43-12-8-33(9-13-43)24-4-2-3-5-27(24)40-31(46)49-33/h2-5,14-15,21-23,28H,6-13,16-19,39H2,1H3,(H,40,46)/t22?,23?,28-/m1/s1

InChIKeyGSLCGAFOLWOYGF-BTOOTBGFSA-N

MW749.63 g/mol

LogP5.03

Rot. Bonds5

About [(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate

[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate (PubChem CID 58977151) has the molecular formula C34H40BrF3N6O5 and a molecular weight of 749.63 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Name	[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
PubChem CID	58977151
Molecular Formula	C34H40BrF3N6O5
Molecular Weight	749.63 g/mol
Exact Mass	748.22
IUPAC Name	[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
SMILES	CN1CC2CC1CN2C1CCN(C(=O)[C@@H](Cc2cc(Br)c(N)c(C(F)(F)F)c2)OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)CC1
InChI	InChI=1S/C34H40BrF3N6O5/c1-41-18-23-17-22(41)19-44(23)21-6-10-42(11-7-21)30(45)28(16-20-14-25(34(36,37)38)29(39)26(35)15-20)48-32(47)43-12-8-33(9-13-43)24-4-2-3-5-27(24)40-31(46)49-33/h2-5,14-15,21-23,28H,6-13,16-19,39H2,1H3,(H,40,46)/t22?,23?,28-/m1/s1
InChIKey	GSLCGAFOLWOYGF-BTOOTBGFSA-N
XLogP	5.03
TPSA	120.68 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.63
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?

The IUPAC name of [(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate (CID 58977151) is [(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for [(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?

The canonical SMILES for [(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate is CN1CC2CC1CN2C1CCN(C(=O)[C@@H](Cc2cc(Br)c(N)c(C(F)(F)F)c2)OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)CC1.

What is the InChIKey of [(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?

The InChIKey is GSLCGAFOLWOYGF-BTOOTBGFSA-N. The full InChI is InChI=1S/C34H40BrF3N6O5/c1-41-18-23-17-22(41)19-44(23)21-6-10-42(11-7-21)30(45)28(16-20-14-25(34(36,37)38)29(39)26(35)15-20)48-32(47)43-12-8-33(9-13-43)24-4-2-3-5-27(24)40-31(46)49-33/h2-5,14-15,21-23,28H,6-13,16-19,39H2,1H3,(H,40,46)/t22?,23?,28-/m1/s1.

What are the key properties of [(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?

[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate has a molecular weight of 749.63 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 58977151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).