(4R)-4-(3-bromophenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(3-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(4-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-phenyl-2,3,4,5-tetrahydro-1-benzoxepine

C83H85BrO6 — CID 158636063

IUPAC(4R)-4-(3-bromophenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(3-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(4-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-phenyl-2,3,4,5-tetrahydro-1-benzoxepine
SMILESBrc1cccc([C@H]2CCOc3ccccc3C2)c1.COc1cccc([C@H]2CCOc3ccccc3C2)c1.Cc1ccc([C@H]2CCOc3ccccc3C2)cc1.Cc1cccc([C@H]2CCOc3ccccc3C2)c1.c1ccc([C@H]2CCOc3ccccc3C2)cc1
InChIInChI=1S/C17H18O2.2C17H18O.C16H15BrO.C16H16O/c1-18-16-7-4-6-13(12-16)14-9-10-19-17-8-3-2-5-15(17)11-14;1-13-5-4-7-14(11-13)15-9-10-18-17-8-3-2-6-16(17)12-15;1-13-6-8-14(9-7-13)15-10-11-18-17-5-3-2-4-16(17)12-15;17-15-6-3-5-12(11-15)13-8-9-18-16-7-2-1-4-14(16)10-13;1-2-6-13(7-3-1)14-10-11-17-16-9-5-4-8-15(16)12-14/h2-8,12,14H,9-11H2,1H3;2-8,11,15H,9-10,12H2,1H3;2-9,15H,10-12H2,1H3;1-7,11,13H,8-10H2;1-9,14H,10-12H2/t14-;2*15-;13-;14-/m00000/s1
InChIKeyHZUAWKBYAZKPOO-JQXTYUMJSA-N
MW1258.49 g/mol
LogP20.36
Rot. Bonds6

About (4R)-4-(3-bromophenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(3-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(4-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-phenyl-2,3,4,5-tetrahydro-1-benzoxepine

(4R)-4-(3-bromophenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(3-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(4-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-phenyl-2,3,4,5-tetrahydro-1-benzoxepine (PubChem CID 158636063) has the molecular formula C83H85BrO6 and a molecular weight of 1258.49 g/mol. Its IUPAC name is (4R)-4-(3-bromophenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(3-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(4-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-phenyl-2,3,4,5-tetrahydro-1-benzoxepine.

Molecular Properties

Compound Name(4R)-4-(3-bromophenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(3-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(4-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-phenyl-2,3,4,5-tetrahydro-1-benzoxepine
PubChem CID158636063
Molecular FormulaC83H85BrO6
Molecular Weight1258.49 g/mol
Exact Mass1256.55
IUPAC Name(4R)-4-(3-bromophenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(3-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(4-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-phenyl-2,3,4,5-tetrahydro-1-benzoxepine
SMILESBrc1cccc([C@H]2CCOc3ccccc3C2)c1.COc1cccc([C@H]2CCOc3ccccc3C2)c1.Cc1ccc([C@H]2CCOc3ccccc3C2)cc1.Cc1cccc([C@H]2CCOc3ccccc3C2)c1.c1ccc([C@H]2CCOc3ccccc3C2)cc1
InChIInChI=1S/C17H18O2.2C17H18O.C16H15BrO.C16H16O/c1-18-16-7-4-6-13(12-16)14-9-10-19-17-8-3-2-5-15(17)11-14;1-13-5-4-7-14(11-13)15-9-10-18-17-8-3-2-6-16(17)12-15;1-13-6-8-14(9-7-13)15-10-11-18-17-5-3-2-4-16(17)12-15;17-15-6-3-5-12(11-15)13-8-9-18-16-7-2-1-4-14(16)10-13;1-2-6-13(7-3-1)14-10-11-17-16-9-5-4-8-15(16)12-14/h2-8,12,14H,9-11H2,1H3;2-8,11,15H,9-10,12H2,1H3;2-9,15H,10-12H2,1H3;1-7,11,13H,8-10H2;1-9,14H,10-12H2/t14-;2*15-;13-;14-/m00000/s1
InChIKeyHZUAWKBYAZKPOO-JQXTYUMJSA-N
XLogP20.36
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001258.49
LogP ≤ 520.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4R)-4-(3-bromophenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(3-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(4-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-phenyl-2,3,4,5-tetrahydro-1-benzoxepine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-bromophenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(3-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(4-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-phenyl-2,3,4,5-tetrahydro-1-benzoxepine?
The IUPAC name of (4R)-4-(3-bromophenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(3-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(4-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-phenyl-2,3,4,5-tetrahydro-1-benzoxepine (CID 158636063) is (4R)-4-(3-bromophenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(3-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(4-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-phenyl-2,3,4,5-tetrahydro-1-benzoxepine.
What is the SMILES notation for (4R)-4-(3-bromophenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(3-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(4-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-phenyl-2,3,4,5-tetrahydro-1-benzoxepine?
The canonical SMILES for (4R)-4-(3-bromophenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(3-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(4-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-phenyl-2,3,4,5-tetrahydro-1-benzoxepine is Brc1cccc([C@H]2CCOc3ccccc3C2)c1.COc1cccc([C@H]2CCOc3ccccc3C2)c1.Cc1ccc([C@H]2CCOc3ccccc3C2)cc1.Cc1cccc([C@H]2CCOc3ccccc3C2)c1.c1ccc([C@H]2CCOc3ccccc3C2)cc1.
What is the InChIKey of (4R)-4-(3-bromophenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(3-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(4-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-phenyl-2,3,4,5-tetrahydro-1-benzoxepine?
The InChIKey is HZUAWKBYAZKPOO-JQXTYUMJSA-N. The full InChI is InChI=1S/C17H18O2.2C17H18O.C16H15BrO.C16H16O/c1-18-16-7-4-6-13(12-16)14-9-10-19-17-8-3-2-5-15(17)11-14;1-13-5-4-7-14(11-13)15-9-10-18-17-8-3-2-6-16(17)12-15;1-13-6-8-14(9-7-13)15-10-11-18-17-5-3-2-4-16(17)12-15;17-15-6-3-5-12(11-15)13-8-9-18-16-7-2-1-4-14(16)10-13;1-2-6-13(7-3-1)14-10-11-17-16-9-5-4-8-15(16)12-14/h2-8,12,14H,9-11H2,1H3;2-8,11,15H,9-10,12H2,1H3;2-9,15H,10-12H2,1H3;1-7,11,13H,8-10H2;1-9,14H,10-12H2/t14-;2*15-;13-;14-/m00000/s1.
What are the key properties of (4R)-4-(3-bromophenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(3-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(4-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-phenyl-2,3,4,5-tetrahydro-1-benzoxepine?
(4R)-4-(3-bromophenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(3-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(4-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-phenyl-2,3,4,5-tetrahydro-1-benzoxepine has a molecular weight of 1258.49 g/mol, XLogP of 20.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-bromophenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(3-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-(4-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepine;(4R)-4-phenyl-2,3,4,5-tetrahydro-1-benzoxepine is sourced from PubChem (CID 158636063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).