(Z)-but-2-enedioic acid;(5R)-7,8-dimethoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine

C23H27NO6 — CID 6434250

IUPAC(Z)-but-2-enedioic acid;(5R)-7,8-dimethoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1cc2c(cc1OC)[C@@H](c1ccccc1)CN(C)CC2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H23NO2.C4H4O4/c1-20-10-9-15-11-18(21-2)19(22-3)12-16(15)17(13-20)14-7-5-4-6-8-14;5-3(6)1-2-4(7)8/h4-8,11-12,17H,9-10,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t17-;/m1./s1
InChIKeyTYNKKGLBKXZIHX-XLOMBBFOSA-N
MW413.47 g/mol
LogP3.04
Rot. Bonds5

About (Z)-but-2-enedioic acid;(5R)-7,8-dimethoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine

(Z)-but-2-enedioic acid;(5R)-7,8-dimethoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 6434250) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(5R)-7,8-dimethoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(5R)-7,8-dimethoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID6434250
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name(Z)-but-2-enedioic acid;(5R)-7,8-dimethoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1cc2c(cc1OC)[C@@H](c1ccccc1)CN(C)CC2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H23NO2.C4H4O4/c1-20-10-9-15-11-18(21-2)19(22-3)12-16(15)17(13-20)14-7-5-4-6-8-14;5-3(6)1-2-4(7)8/h4-8,11-12,17H,9-10,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t17-;/m1./s1
InChIKeyTYNKKGLBKXZIHX-XLOMBBFOSA-N
XLogP3.04
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-but-2-enedioic acid;(5R)-7,8-dimethoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine with MolForge

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Related Compounds

Sch-12679
CID 5024
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CID 6917841
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CID 5714
U-99194 maleate
CID 11957713
N-[2-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
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Trepipam
CID 91277
3-(2-but-1-ynyl-5-methoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine
CID 14025507
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hex-1-ynyl-5-methoxyphenyl)-N-methylpropan-1-amine
CID 14025509
N-[2-[3-methoxy-4-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986866
N-[2-[4-methoxy-3-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986908
N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986933
8-methoxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol
CID 10801923

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(5R)-7,8-dimethoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of (Z)-but-2-enedioic acid;(5R)-7,8-dimethoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine (CID 6434250) is (Z)-but-2-enedioic acid;(5R)-7,8-dimethoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for (Z)-but-2-enedioic acid;(5R)-7,8-dimethoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for (Z)-but-2-enedioic acid;(5R)-7,8-dimethoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine is COc1cc2c(cc1OC)[C@@H](c1ccccc1)CN(C)CC2.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(5R)-7,8-dimethoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is TYNKKGLBKXZIHX-XLOMBBFOSA-N. The full InChI is InChI=1S/C19H23NO2.C4H4O4/c1-20-10-9-15-11-18(21-2)19(22-3)12-16(15)17(13-20)14-7-5-4-6-8-14;5-3(6)1-2-4(7)8/h4-8,11-12,17H,9-10,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t17-;/m1./s1.
What are the key properties of (Z)-but-2-enedioic acid;(5R)-7,8-dimethoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine?
(Z)-but-2-enedioic acid;(5R)-7,8-dimethoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 413.47 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(5R)-7,8-dimethoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 6434250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).