(5R)-5-[4-(5-bromopentoxy)phenyl]-9-chloro-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine

C24H31BrClNO3 — CID 59065554

IUPAC(5R)-5-[4-(5-bromopentoxy)phenyl]-9-chloro-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1cc2c(c(Cl)c1OC)CCN(C)C[C@@H]2c1ccc(OCCCCCBr)cc1
InChIInChI=1S/C24H31BrClNO3/c1-27-13-11-19-20(15-22(28-2)24(29-3)23(19)26)21(16-27)17-7-9-18(10-8-17)30-14-6-4-5-12-25/h7-10,15,21H,4-6,11-14,16H2,1-3H3/t21-/m1/s1
InChIKeyJLUCCEWWKFMVHI-OAQYLSRUSA-N
MW496.87 g/mol
LogP5.92
Rot. Bonds9

About (5R)-5-[4-(5-bromopentoxy)phenyl]-9-chloro-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine

(5R)-5-[4-(5-bromopentoxy)phenyl]-9-chloro-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 59065554) has the molecular formula C24H31BrClNO3 and a molecular weight of 496.87 g/mol. Its IUPAC name is (5R)-5-[4-(5-bromopentoxy)phenyl]-9-chloro-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name(5R)-5-[4-(5-bromopentoxy)phenyl]-9-chloro-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID59065554
Molecular FormulaC24H31BrClNO3
Molecular Weight496.87 g/mol
Exact Mass495.12
IUPAC Name(5R)-5-[4-(5-bromopentoxy)phenyl]-9-chloro-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1cc2c(c(Cl)c1OC)CCN(C)C[C@@H]2c1ccc(OCCCCCBr)cc1
InChIInChI=1S/C24H31BrClNO3/c1-27-13-11-19-20(15-22(28-2)24(29-3)23(19)26)21(16-27)17-7-9-18(10-8-17)30-14-6-4-5-12-25/h7-10,15,21H,4-6,11-14,16H2,1-3H3/t21-/m1/s1
InChIKeyJLUCCEWWKFMVHI-OAQYLSRUSA-N
XLogP5.92
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.87
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[4-(5-bromopentoxy)phenyl]-9-chloro-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of (5R)-5-[4-(5-bromopentoxy)phenyl]-9-chloro-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine (CID 59065554) is (5R)-5-[4-(5-bromopentoxy)phenyl]-9-chloro-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for (5R)-5-[4-(5-bromopentoxy)phenyl]-9-chloro-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for (5R)-5-[4-(5-bromopentoxy)phenyl]-9-chloro-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine is COc1cc2c(c(Cl)c1OC)CCN(C)C[C@@H]2c1ccc(OCCCCCBr)cc1.
What is the InChIKey of (5R)-5-[4-(5-bromopentoxy)phenyl]-9-chloro-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is JLUCCEWWKFMVHI-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H31BrClNO3/c1-27-13-11-19-20(15-22(28-2)24(29-3)23(19)26)21(16-27)17-7-9-18(10-8-17)30-14-6-4-5-12-25/h7-10,15,21H,4-6,11-14,16H2,1-3H3/t21-/m1/s1.
What are the key properties of (5R)-5-[4-(5-bromopentoxy)phenyl]-9-chloro-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
(5R)-5-[4-(5-bromopentoxy)phenyl]-9-chloro-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 496.87 g/mol, XLogP of 5.92, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[4-(5-bromopentoxy)phenyl]-9-chloro-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 59065554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).