3-[(Z)-4-[[(Z)-4-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)but-2-enyl]-[(2R)-2-(3,4-dimethoxyphenyl)propyl]amino]but-2-enyl]-7,8-dimethoxy-1H-3-benzazepin-2-one

C43H51N3O8 — CID 46937420

IUPAC3-[(Z)-4-[[(Z)-4-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)but-2-enyl]-[(2R)-2-(3,4-dimethoxyphenyl)propyl]amino]but-2-enyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
SMILESCOc1ccc([C@@H](C)CN(C/C=C\CN2C=Cc3cc(OC)c(OC)cc3CC2=O)C/C=C\CN2C=Cc3cc(OC)c(OC)cc3CC2=O)cc1OC
InChIInChI=1S/C43H51N3O8/c1-30(31-12-13-36(49-2)37(22-31)50-3)29-44(16-8-10-18-45-20-14-32-23-38(51-4)40(53-6)25-34(32)27-42(45)47)17-9-11-19-46-21-15-33-24-39(52-5)41(54-7)26-35(33)28-43(46)48/h8-15,20-26,30H,16-19,27-29H2,1-7H3/b10-8-,11-9-/t30-/m0/s1
InChIKeyWCJGGTAAPIAIJS-PSEQGZRXSA-N
MW737.89 g/mol
LogP6.37
Rot. Bonds17

About 3-[(Z)-4-[[(Z)-4-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)but-2-enyl]-[(2R)-2-(3,4-dimethoxyphenyl)propyl]amino]but-2-enyl]-7,8-dimethoxy-1H-3-benzazepin-2-one

3-[(Z)-4-[[(Z)-4-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)but-2-enyl]-[(2R)-2-(3,4-dimethoxyphenyl)propyl]amino]but-2-enyl]-7,8-dimethoxy-1H-3-benzazepin-2-one (PubChem CID 46937420) has the molecular formula C43H51N3O8 and a molecular weight of 737.89 g/mol. Its IUPAC name is 3-[(Z)-4-[[(Z)-4-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)but-2-enyl]-[(2R)-2-(3,4-dimethoxyphenyl)propyl]amino]but-2-enyl]-7,8-dimethoxy-1H-3-benzazepin-2-one.

Molecular Properties

Compound Name3-[(Z)-4-[[(Z)-4-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)but-2-enyl]-[(2R)-2-(3,4-dimethoxyphenyl)propyl]amino]but-2-enyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
PubChem CID46937420
Molecular FormulaC43H51N3O8
Molecular Weight737.89 g/mol
Exact Mass737.37
IUPAC Name3-[(Z)-4-[[(Z)-4-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)but-2-enyl]-[(2R)-2-(3,4-dimethoxyphenyl)propyl]amino]but-2-enyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
SMILESCOc1ccc([C@@H](C)CN(C/C=C\CN2C=Cc3cc(OC)c(OC)cc3CC2=O)C/C=C\CN2C=Cc3cc(OC)c(OC)cc3CC2=O)cc1OC
InChIInChI=1S/C43H51N3O8/c1-30(31-12-13-36(49-2)37(22-31)50-3)29-44(16-8-10-18-45-20-14-32-23-38(51-4)40(53-6)25-34(32)27-42(45)47)17-9-11-19-46-21-15-33-24-39(52-5)41(54-7)26-35(33)28-43(46)48/h8-15,20-26,30H,16-19,27-29H2,1-7H3/b10-8-,11-9-/t30-/m0/s1
InChIKeyWCJGGTAAPIAIJS-PSEQGZRXSA-N
XLogP6.37
TPSA99.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.89
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-4-[[(Z)-4-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)but-2-enyl]-[(2R)-2-(3,4-dimethoxyphenyl)propyl]amino]but-2-enyl]-7,8-dimethoxy-1H-3-benzazepin-2-one?
The IUPAC name of 3-[(Z)-4-[[(Z)-4-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)but-2-enyl]-[(2R)-2-(3,4-dimethoxyphenyl)propyl]amino]but-2-enyl]-7,8-dimethoxy-1H-3-benzazepin-2-one (CID 46937420) is 3-[(Z)-4-[[(Z)-4-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)but-2-enyl]-[(2R)-2-(3,4-dimethoxyphenyl)propyl]amino]but-2-enyl]-7,8-dimethoxy-1H-3-benzazepin-2-one.
What is the SMILES notation for 3-[(Z)-4-[[(Z)-4-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)but-2-enyl]-[(2R)-2-(3,4-dimethoxyphenyl)propyl]amino]but-2-enyl]-7,8-dimethoxy-1H-3-benzazepin-2-one?
The canonical SMILES for 3-[(Z)-4-[[(Z)-4-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)but-2-enyl]-[(2R)-2-(3,4-dimethoxyphenyl)propyl]amino]but-2-enyl]-7,8-dimethoxy-1H-3-benzazepin-2-one is COc1ccc([C@@H](C)CN(C/C=C\CN2C=Cc3cc(OC)c(OC)cc3CC2=O)C/C=C\CN2C=Cc3cc(OC)c(OC)cc3CC2=O)cc1OC.
What is the InChIKey of 3-[(Z)-4-[[(Z)-4-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)but-2-enyl]-[(2R)-2-(3,4-dimethoxyphenyl)propyl]amino]but-2-enyl]-7,8-dimethoxy-1H-3-benzazepin-2-one?
The InChIKey is WCJGGTAAPIAIJS-PSEQGZRXSA-N. The full InChI is InChI=1S/C43H51N3O8/c1-30(31-12-13-36(49-2)37(22-31)50-3)29-44(16-8-10-18-45-20-14-32-23-38(51-4)40(53-6)25-34(32)27-42(45)47)17-9-11-19-46-21-15-33-24-39(52-5)41(54-7)26-35(33)28-43(46)48/h8-15,20-26,30H,16-19,27-29H2,1-7H3/b10-8-,11-9-/t30-/m0/s1.
What are the key properties of 3-[(Z)-4-[[(Z)-4-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)but-2-enyl]-[(2R)-2-(3,4-dimethoxyphenyl)propyl]amino]but-2-enyl]-7,8-dimethoxy-1H-3-benzazepin-2-one?
3-[(Z)-4-[[(Z)-4-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)but-2-enyl]-[(2R)-2-(3,4-dimethoxyphenyl)propyl]amino]but-2-enyl]-7,8-dimethoxy-1H-3-benzazepin-2-one has a molecular weight of 737.89 g/mol, XLogP of 6.37, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-4-[[(Z)-4-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)but-2-enyl]-[(2R)-2-(3,4-dimethoxyphenyl)propyl]amino]but-2-enyl]-7,8-dimethoxy-1H-3-benzazepin-2-one is sourced from PubChem (CID 46937420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).