9-chloro-5-[4-[4-[4-(9-chloro-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)phenoxy]butoxy]phenyl]-7-methoxy-3,8-dimethyl-1,2,4,5-tetrahydro-3-benzazepine

C42H50Cl2N2O5 — CID 142007912

IUPAC9-chloro-5-[4-[4-[4-(9-chloro-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)phenoxy]butoxy]phenyl]-7-methoxy-3,8-dimethyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1cc2c(c(Cl)c1C)CCN(C)CC2c1ccc(OCCCCOc2ccc(C3CN(C)CCc4c3cc(OC)c(OC)c4Cl)cc2)cc1
InChIInChI=1S/C42H50Cl2N2O5/c1-27-38(47-4)23-34-32(40(27)43)17-19-45(2)25-36(34)28-9-13-30(14-10-28)50-21-7-8-22-51-31-15-11-29(12-16-31)37-26-46(3)20-18-33-35(37)24-39(48-5)42(49-6)41(33)44/h9-16,23-24,36-37H,7-8,17-22,25-26H2,1-6H3
InChIKeyRWSJQXVICJTJKC-UHFFFAOYSA-N
MW733.78 g/mol
LogP8.81
Rot. Bonds12

About 9-chloro-5-[4-[4-[4-(9-chloro-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)phenoxy]butoxy]phenyl]-7-methoxy-3,8-dimethyl-1,2,4,5-tetrahydro-3-benzazepine

9-chloro-5-[4-[4-[4-(9-chloro-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)phenoxy]butoxy]phenyl]-7-methoxy-3,8-dimethyl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 142007912) has the molecular formula C42H50Cl2N2O5 and a molecular weight of 733.78 g/mol. Its IUPAC name is 9-chloro-5-[4-[4-[4-(9-chloro-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)phenoxy]butoxy]phenyl]-7-methoxy-3,8-dimethyl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name9-chloro-5-[4-[4-[4-(9-chloro-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)phenoxy]butoxy]phenyl]-7-methoxy-3,8-dimethyl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID142007912
Molecular FormulaC42H50Cl2N2O5
Molecular Weight733.78 g/mol
Exact Mass732.31
IUPAC Name9-chloro-5-[4-[4-[4-(9-chloro-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)phenoxy]butoxy]phenyl]-7-methoxy-3,8-dimethyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1cc2c(c(Cl)c1C)CCN(C)CC2c1ccc(OCCCCOc2ccc(C3CN(C)CCc4c3cc(OC)c(OC)c4Cl)cc2)cc1
InChIInChI=1S/C42H50Cl2N2O5/c1-27-38(47-4)23-34-32(40(27)43)17-19-45(2)25-36(34)28-9-13-30(14-10-28)50-21-7-8-22-51-31-15-11-29(12-16-31)37-26-46(3)20-18-33-35(37)24-39(48-5)42(49-6)41(33)44/h9-16,23-24,36-37H,7-8,17-22,25-26H2,1-6H3
InChIKeyRWSJQXVICJTJKC-UHFFFAOYSA-N
XLogP8.81
TPSA52.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.78
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9-chloro-5-[4-[4-[4-(9-chloro-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)phenoxy]butoxy]phenyl]-7-methoxy-3,8-dimethyl-1,2,4,5-tetrahydro-3-benzazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-5-[4-[4-[4-(9-chloro-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)phenoxy]butoxy]phenyl]-7-methoxy-3,8-dimethyl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 9-chloro-5-[4-[4-[4-(9-chloro-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)phenoxy]butoxy]phenyl]-7-methoxy-3,8-dimethyl-1,2,4,5-tetrahydro-3-benzazepine (CID 142007912) is 9-chloro-5-[4-[4-[4-(9-chloro-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)phenoxy]butoxy]phenyl]-7-methoxy-3,8-dimethyl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 9-chloro-5-[4-[4-[4-(9-chloro-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)phenoxy]butoxy]phenyl]-7-methoxy-3,8-dimethyl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 9-chloro-5-[4-[4-[4-(9-chloro-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)phenoxy]butoxy]phenyl]-7-methoxy-3,8-dimethyl-1,2,4,5-tetrahydro-3-benzazepine is COc1cc2c(c(Cl)c1C)CCN(C)CC2c1ccc(OCCCCOc2ccc(C3CN(C)CCc4c3cc(OC)c(OC)c4Cl)cc2)cc1.
What is the InChIKey of 9-chloro-5-[4-[4-[4-(9-chloro-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)phenoxy]butoxy]phenyl]-7-methoxy-3,8-dimethyl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is RWSJQXVICJTJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50Cl2N2O5/c1-27-38(47-4)23-34-32(40(27)43)17-19-45(2)25-36(34)28-9-13-30(14-10-28)50-21-7-8-22-51-31-15-11-29(12-16-31)37-26-46(3)20-18-33-35(37)24-39(48-5)42(49-6)41(33)44/h9-16,23-24,36-37H,7-8,17-22,25-26H2,1-6H3.
What are the key properties of 9-chloro-5-[4-[4-[4-(9-chloro-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)phenoxy]butoxy]phenyl]-7-methoxy-3,8-dimethyl-1,2,4,5-tetrahydro-3-benzazepine?
9-chloro-5-[4-[4-[4-(9-chloro-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)phenoxy]butoxy]phenyl]-7-methoxy-3,8-dimethyl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 733.78 g/mol, XLogP of 8.81, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5-[4-[4-[4-(9-chloro-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)phenoxy]butoxy]phenyl]-7-methoxy-3,8-dimethyl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 142007912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).