3-[3-[[(1S,2Z)-2-[(Z)-2,3-dimethoxybut-2-enylidene]-3-methylidenecyclobutyl]methyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one

C28H38N2O5 — CID 134409789

IUPAC3-[3-[[(1S,2Z)-2-[(Z)-2,3-dimethoxybut-2-enylidene]-3-methylidenecyclobutyl]methyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
SMILESC=C1C[C@H](CN(C)CCCN2C=Cc3cc(OC)c(OC)cc3CC2=O)/C1=C/C(OC)=C(\C)OC
InChIInChI=1S/C28H38N2O5/c1-19-13-23(24(19)17-25(33-5)20(2)32-4)18-29(3)10-8-11-30-12-9-21-14-26(34-6)27(35-7)15-22(21)16-28(30)31/h9,12,14-15,17,23H,1,8,10-11,13,16,18H2,2-7H3/b24-17+,25-20-/t23-/m1/s1
InChIKeyOTQXWJWOIUISHI-MHZBOUHVSA-N
MW482.62 g/mol
LogP4.41
Rot. Bonds11

About 3-[3-[[(1S,2Z)-2-[(Z)-2,3-dimethoxybut-2-enylidene]-3-methylidenecyclobutyl]methyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one

3-[3-[[(1S,2Z)-2-[(Z)-2,3-dimethoxybut-2-enylidene]-3-methylidenecyclobutyl]methyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one (PubChem CID 134409789) has the molecular formula C28H38N2O5 and a molecular weight of 482.62 g/mol. Its IUPAC name is 3-[3-[[(1S,2Z)-2-[(Z)-2,3-dimethoxybut-2-enylidene]-3-methylidenecyclobutyl]methyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one.

Molecular Properties

Compound Name3-[3-[[(1S,2Z)-2-[(Z)-2,3-dimethoxybut-2-enylidene]-3-methylidenecyclobutyl]methyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
PubChem CID134409789
Molecular FormulaC28H38N2O5
Molecular Weight482.62 g/mol
Exact Mass482.28
IUPAC Name3-[3-[[(1S,2Z)-2-[(Z)-2,3-dimethoxybut-2-enylidene]-3-methylidenecyclobutyl]methyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
SMILESC=C1C[C@H](CN(C)CCCN2C=Cc3cc(OC)c(OC)cc3CC2=O)/C1=C/C(OC)=C(\C)OC
InChIInChI=1S/C28H38N2O5/c1-19-13-23(24(19)17-25(33-5)20(2)32-4)18-29(3)10-8-11-30-12-9-21-14-26(34-6)27(35-7)15-22(21)16-28(30)31/h9,12,14-15,17,23H,1,8,10-11,13,16,18H2,2-7H3/b24-17+,25-20-/t23-/m1/s1
InChIKeyOTQXWJWOIUISHI-MHZBOUHVSA-N
XLogP4.41
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(1S,2Z)-2-[(Z)-2,3-dimethoxybut-2-enylidene]-3-methylidenecyclobutyl]methyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one?
The IUPAC name of 3-[3-[[(1S,2Z)-2-[(Z)-2,3-dimethoxybut-2-enylidene]-3-methylidenecyclobutyl]methyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one (CID 134409789) is 3-[3-[[(1S,2Z)-2-[(Z)-2,3-dimethoxybut-2-enylidene]-3-methylidenecyclobutyl]methyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one.
What is the SMILES notation for 3-[3-[[(1S,2Z)-2-[(Z)-2,3-dimethoxybut-2-enylidene]-3-methylidenecyclobutyl]methyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one?
The canonical SMILES for 3-[3-[[(1S,2Z)-2-[(Z)-2,3-dimethoxybut-2-enylidene]-3-methylidenecyclobutyl]methyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one is C=C1C[C@H](CN(C)CCCN2C=Cc3cc(OC)c(OC)cc3CC2=O)/C1=C/C(OC)=C(\C)OC.
What is the InChIKey of 3-[3-[[(1S,2Z)-2-[(Z)-2,3-dimethoxybut-2-enylidene]-3-methylidenecyclobutyl]methyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one?
The InChIKey is OTQXWJWOIUISHI-MHZBOUHVSA-N. The full InChI is InChI=1S/C28H38N2O5/c1-19-13-23(24(19)17-25(33-5)20(2)32-4)18-29(3)10-8-11-30-12-9-21-14-26(34-6)27(35-7)15-22(21)16-28(30)31/h9,12,14-15,17,23H,1,8,10-11,13,16,18H2,2-7H3/b24-17+,25-20-/t23-/m1/s1.
What are the key properties of 3-[3-[[(1S,2Z)-2-[(Z)-2,3-dimethoxybut-2-enylidene]-3-methylidenecyclobutyl]methyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one?
3-[3-[[(1S,2Z)-2-[(Z)-2,3-dimethoxybut-2-enylidene]-3-methylidenecyclobutyl]methyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one has a molecular weight of 482.62 g/mol, XLogP of 4.41, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(1S,2Z)-2-[(Z)-2,3-dimethoxybut-2-enylidene]-3-methylidenecyclobutyl]methyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one is sourced from PubChem (CID 134409789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).