(5R)-3-[5-[4-[(5R)-9-chloro-8-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]phenoxy]pentyl]-9-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol

C38H43ClN2O3 — CID 142007903

IUPAC(5R)-3-[5-[4-[(5R)-9-chloro-8-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]phenoxy]pentyl]-9-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol
SMILESCc1c(O)ccc2c1CCN(CCCCCOc1ccc([C@H]3CNCCc4c3ccc(O)c4Cl)cc1)C[C@@H]2c1ccccc1
InChIInChI=1S/C38H43ClN2O3/c1-26-30-19-22-41(25-35(27-8-4-2-5-9-27)31(30)14-16-36(26)42)21-6-3-7-23-44-29-12-10-28(11-13-29)34-24-40-20-18-33-32(34)15-17-37(43)38(33)39/h2,4-5,8-17,34-35,40,42-43H,3,6-7,18-25H2,1H3/t34-,35-/m1/s1
InChIKeyYLRBZNWEEFAPJU-VSJLXWSYSA-N
MW611.23 g/mol
LogP7.58
Rot. Bonds9

About (5R)-3-[5-[4-[(5R)-9-chloro-8-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]phenoxy]pentyl]-9-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol

(5R)-3-[5-[4-[(5R)-9-chloro-8-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]phenoxy]pentyl]-9-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol (PubChem CID 142007903) has the molecular formula C38H43ClN2O3 and a molecular weight of 611.23 g/mol. Its IUPAC name is (5R)-3-[5-[4-[(5R)-9-chloro-8-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]phenoxy]pentyl]-9-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol.

Molecular Properties

Compound Name(5R)-3-[5-[4-[(5R)-9-chloro-8-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]phenoxy]pentyl]-9-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol
PubChem CID142007903
Molecular FormulaC38H43ClN2O3
Molecular Weight611.23 g/mol
Exact Mass610.30
IUPAC Name(5R)-3-[5-[4-[(5R)-9-chloro-8-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]phenoxy]pentyl]-9-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol
SMILESCc1c(O)ccc2c1CCN(CCCCCOc1ccc([C@H]3CNCCc4c3ccc(O)c4Cl)cc1)C[C@@H]2c1ccccc1
InChIInChI=1S/C38H43ClN2O3/c1-26-30-19-22-41(25-35(27-8-4-2-5-9-27)31(30)14-16-36(26)42)21-6-3-7-23-44-29-12-10-28(11-13-29)34-24-40-20-18-33-32(34)15-17-37(43)38(33)39/h2,4-5,8-17,34-35,40,42-43H,3,6-7,18-25H2,1H3/t34-,35-/m1/s1
InChIKeyYLRBZNWEEFAPJU-VSJLXWSYSA-N
XLogP7.58
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.23
LogP ≤ 57.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R)-3-[5-[4-[(5R)-9-chloro-8-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]phenoxy]pentyl]-9-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol with MolForge

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Launch Full Analysis

Related Compounds

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8-chloro-3-heptyl-7-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine
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8-chloro-7-methyl-3-pentyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine
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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[5-[4-[(5R)-9-chloro-8-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]phenoxy]pentyl]-9-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol?
The IUPAC name of (5R)-3-[5-[4-[(5R)-9-chloro-8-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]phenoxy]pentyl]-9-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol (CID 142007903) is (5R)-3-[5-[4-[(5R)-9-chloro-8-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]phenoxy]pentyl]-9-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol.
What is the SMILES notation for (5R)-3-[5-[4-[(5R)-9-chloro-8-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]phenoxy]pentyl]-9-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol?
The canonical SMILES for (5R)-3-[5-[4-[(5R)-9-chloro-8-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]phenoxy]pentyl]-9-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol is Cc1c(O)ccc2c1CCN(CCCCCOc1ccc([C@H]3CNCCc4c3ccc(O)c4Cl)cc1)C[C@@H]2c1ccccc1.
What is the InChIKey of (5R)-3-[5-[4-[(5R)-9-chloro-8-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]phenoxy]pentyl]-9-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol?
The InChIKey is YLRBZNWEEFAPJU-VSJLXWSYSA-N. The full InChI is InChI=1S/C38H43ClN2O3/c1-26-30-19-22-41(25-35(27-8-4-2-5-9-27)31(30)14-16-36(26)42)21-6-3-7-23-44-29-12-10-28(11-13-29)34-24-40-20-18-33-32(34)15-17-37(43)38(33)39/h2,4-5,8-17,34-35,40,42-43H,3,6-7,18-25H2,1H3/t34-,35-/m1/s1.
What are the key properties of (5R)-3-[5-[4-[(5R)-9-chloro-8-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]phenoxy]pentyl]-9-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol?
(5R)-3-[5-[4-[(5R)-9-chloro-8-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]phenoxy]pentyl]-9-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol has a molecular weight of 611.23 g/mol, XLogP of 7.58, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[5-[4-[(5R)-9-chloro-8-hydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]phenoxy]pentyl]-9-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol is sourced from PubChem (CID 142007903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).