(4R)-2'-bromo-2-phenylspiro[3,1-benzoxazine-4,1'-cyclohexane]

C19H18BrNO — CID 134946305

IUPAC(4R)-2'-bromo-2-phenylspiro[3,1-benzoxazine-4,1'-cyclohexane]
SMILESBrC1CCCC[C@]12OC(c1ccccc1)=Nc1ccccc12
InChIInChI=1S/C19H18BrNO/c20-17-12-6-7-13-19(17)15-10-4-5-11-16(15)21-18(22-19)14-8-2-1-3-9-14/h1-5,8-11,17H,6-7,12-13H2/t17?,19-/m1/s1
InChIKeyFNBWBTHFBZTJME-WHCXFUJUSA-N
MW356.26 g/mol
LogP5.33
Rot. Bonds1

About (4R)-2'-bromo-2-phenylspiro[3,1-benzoxazine-4,1'-cyclohexane]

(4R)-2'-bromo-2-phenylspiro[3,1-benzoxazine-4,1'-cyclohexane] (PubChem CID 134946305) has the molecular formula C19H18BrNO and a molecular weight of 356.26 g/mol. Its IUPAC name is (4R)-2'-bromo-2-phenylspiro[3,1-benzoxazine-4,1'-cyclohexane].

Molecular Properties

Compound Name(4R)-2'-bromo-2-phenylspiro[3,1-benzoxazine-4,1'-cyclohexane]
PubChem CID134946305
Molecular FormulaC19H18BrNO
Molecular Weight356.26 g/mol
Exact Mass355.06
IUPAC Name(4R)-2'-bromo-2-phenylspiro[3,1-benzoxazine-4,1'-cyclohexane]
SMILESBrC1CCCC[C@]12OC(c1ccccc1)=Nc1ccccc12
InChIInChI=1S/C19H18BrNO/c20-17-12-6-7-13-19(17)15-10-4-5-11-16(15)21-18(22-19)14-8-2-1-3-9-14/h1-5,8-11,17H,6-7,12-13H2/t17?,19-/m1/s1
InChIKeyFNBWBTHFBZTJME-WHCXFUJUSA-N
XLogP5.33
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.26
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(bromomethyl)-4-methyl-2-phenyl-3,1-benzoxazine
CID 102454729
(3'S,4R)-3'-bromo-2-phenylspiro[3,1-benzoxazine-4,2'-3H-1-benzothiophene]
CID 135064569
(4-methyl-2-phenyl-3,1-benzoxazin-4-yl) acetate
CID 175467797
4-(4-methyl-2-phenyl-3,1-benzoxazin-4-yl)butan-2-one
CID 162415804
(4S)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine
CID 139192180
(4R)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine;(4S)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine
CID 139192178
2-bromospiro[cyclohexane-1,9'-fluorene]
CID 69346071
4-(2,4-diphenyl-3,1-benzoxazin-4-yl)butan-2-one
CID 162416101
2-(4-bromophenyl)-4-(fluoromethyl)-4-methyl-3,1-benzoxazine
CID 154714278
3-[(4R)-4-(bromomethyl)-2-phenyl-3,1-benzoxazin-4-yl]propoxy-tert-butyl-dimethylsilane
CID 66552697
4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine
CID 102291699
(3aR,7aS)-2-phenyl-3a-propyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazole
CID 139265682

Frequently Asked Questions

What is the IUPAC name of (4R)-2'-bromo-2-phenylspiro[3,1-benzoxazine-4,1'-cyclohexane]?
The IUPAC name of (4R)-2'-bromo-2-phenylspiro[3,1-benzoxazine-4,1'-cyclohexane] (CID 134946305) is (4R)-2'-bromo-2-phenylspiro[3,1-benzoxazine-4,1'-cyclohexane].
What is the SMILES notation for (4R)-2'-bromo-2-phenylspiro[3,1-benzoxazine-4,1'-cyclohexane]?
The canonical SMILES for (4R)-2'-bromo-2-phenylspiro[3,1-benzoxazine-4,1'-cyclohexane] is BrC1CCCC[C@]12OC(c1ccccc1)=Nc1ccccc12.
What is the InChIKey of (4R)-2'-bromo-2-phenylspiro[3,1-benzoxazine-4,1'-cyclohexane]?
The InChIKey is FNBWBTHFBZTJME-WHCXFUJUSA-N. The full InChI is InChI=1S/C19H18BrNO/c20-17-12-6-7-13-19(17)15-10-4-5-11-16(15)21-18(22-19)14-8-2-1-3-9-14/h1-5,8-11,17H,6-7,12-13H2/t17?,19-/m1/s1.
What are the key properties of (4R)-2'-bromo-2-phenylspiro[3,1-benzoxazine-4,1'-cyclohexane]?
(4R)-2'-bromo-2-phenylspiro[3,1-benzoxazine-4,1'-cyclohexane] has a molecular weight of 356.26 g/mol, XLogP of 5.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2'-bromo-2-phenylspiro[3,1-benzoxazine-4,1'-cyclohexane] is sourced from PubChem (CID 134946305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).