(11Z)-5-acetyl-N-(2-hydroxy-3-methylbutyl)-6H-benzo[c][1]benzazocine-9-carboxamide;1-[(11Z)-9-(5-propan-2-yl-1,3-oxazol-2-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone

C46H48N4O5 — CID 158186112

IUPAC(11Z)-5-acetyl-N-(2-hydroxy-3-methylbutyl)-6H-benzo[c][1]benzazocine-9-carboxamide;1-[(11Z)-9-(5-propan-2-yl-1,3-oxazol-2-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone
SMILESCC(=O)N1Cc2ccc(-c3ncc(C(C)C)o3)cc2/C=C\c2ccccc21.CC(=O)N1Cc2ccc(C(=O)NCC(O)C(C)C)cc2/C=C\c2ccccc21
InChIInChI=1S/C23H26N2O3.C23H22N2O2/c1-15(2)22(27)13-24-23(28)19-10-11-20-14-25(16(3)26)21-7-5-4-6-17(21)8-9-18(20)12-19;1-15(2)22-13-24-23(27-22)19-10-11-20-14-25(16(3)26)21-7-5-4-6-17(21)8-9-18(20)12-19/h4-12,15,22,27H,13-14H2,1-3H3,(H,24,28);4-13,15H,14H2,1-3H3/b2*9-8-
InChIKeyFZDQXUOEGVEDSH-QLMGLAQESA-N
MW736.91 g/mol
LogP8.97
Rot. Bonds6

About (11Z)-5-acetyl-N-(2-hydroxy-3-methylbutyl)-6H-benzo[c][1]benzazocine-9-carboxamide;1-[(11Z)-9-(5-propan-2-yl-1,3-oxazol-2-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone

(11Z)-5-acetyl-N-(2-hydroxy-3-methylbutyl)-6H-benzo[c][1]benzazocine-9-carboxamide;1-[(11Z)-9-(5-propan-2-yl-1,3-oxazol-2-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone (PubChem CID 158186112) has the molecular formula C46H48N4O5 and a molecular weight of 736.91 g/mol. Its IUPAC name is (11Z)-5-acetyl-N-(2-hydroxy-3-methylbutyl)-6H-benzo[c][1]benzazocine-9-carboxamide;1-[(11Z)-9-(5-propan-2-yl-1,3-oxazol-2-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone.

Molecular Properties

Compound Name(11Z)-5-acetyl-N-(2-hydroxy-3-methylbutyl)-6H-benzo[c][1]benzazocine-9-carboxamide;1-[(11Z)-9-(5-propan-2-yl-1,3-oxazol-2-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone
PubChem CID158186112
Molecular FormulaC46H48N4O5
Molecular Weight736.91 g/mol
Exact Mass736.36
IUPAC Name(11Z)-5-acetyl-N-(2-hydroxy-3-methylbutyl)-6H-benzo[c][1]benzazocine-9-carboxamide;1-[(11Z)-9-(5-propan-2-yl-1,3-oxazol-2-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone
SMILESCC(=O)N1Cc2ccc(-c3ncc(C(C)C)o3)cc2/C=C\c2ccccc21.CC(=O)N1Cc2ccc(C(=O)NCC(O)C(C)C)cc2/C=C\c2ccccc21
InChIInChI=1S/C23H26N2O3.C23H22N2O2/c1-15(2)22(27)13-24-23(28)19-10-11-20-14-25(16(3)26)21-7-5-4-6-17(21)8-9-18(20)12-19;1-15(2)22-13-24-23(27-22)19-10-11-20-14-25(16(3)26)21-7-5-4-6-17(21)8-9-18(20)12-19/h4-12,15,22,27H,13-14H2,1-3H3,(H,24,28);4-13,15H,14H2,1-3H3/b2*9-8-
InChIKeyFZDQXUOEGVEDSH-QLMGLAQESA-N
XLogP8.97
TPSA115.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.91
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (11Z)-5-acetyl-N-(2-hydroxy-3-methylbutyl)-6H-benzo[c][1]benzazocine-9-carboxamide;1-[(11Z)-9-(5-propan-2-yl-1,3-oxazol-2-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The IUPAC name of (11Z)-5-acetyl-N-(2-hydroxy-3-methylbutyl)-6H-benzo[c][1]benzazocine-9-carboxamide;1-[(11Z)-9-(5-propan-2-yl-1,3-oxazol-2-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone (CID 158186112) is (11Z)-5-acetyl-N-(2-hydroxy-3-methylbutyl)-6H-benzo[c][1]benzazocine-9-carboxamide;1-[(11Z)-9-(5-propan-2-yl-1,3-oxazol-2-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone.
What is the SMILES notation for (11Z)-5-acetyl-N-(2-hydroxy-3-methylbutyl)-6H-benzo[c][1]benzazocine-9-carboxamide;1-[(11Z)-9-(5-propan-2-yl-1,3-oxazol-2-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The canonical SMILES for (11Z)-5-acetyl-N-(2-hydroxy-3-methylbutyl)-6H-benzo[c][1]benzazocine-9-carboxamide;1-[(11Z)-9-(5-propan-2-yl-1,3-oxazol-2-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone is CC(=O)N1Cc2ccc(-c3ncc(C(C)C)o3)cc2/C=C\c2ccccc21.CC(=O)N1Cc2ccc(C(=O)NCC(O)C(C)C)cc2/C=C\c2ccccc21.
What is the InChIKey of (11Z)-5-acetyl-N-(2-hydroxy-3-methylbutyl)-6H-benzo[c][1]benzazocine-9-carboxamide;1-[(11Z)-9-(5-propan-2-yl-1,3-oxazol-2-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The InChIKey is FZDQXUOEGVEDSH-QLMGLAQESA-N. The full InChI is InChI=1S/C23H26N2O3.C23H22N2O2/c1-15(2)22(27)13-24-23(28)19-10-11-20-14-25(16(3)26)21-7-5-4-6-17(21)8-9-18(20)12-19;1-15(2)22-13-24-23(27-22)19-10-11-20-14-25(16(3)26)21-7-5-4-6-17(21)8-9-18(20)12-19/h4-12,15,22,27H,13-14H2,1-3H3,(H,24,28);4-13,15H,14H2,1-3H3/b2*9-8-.
What are the key properties of (11Z)-5-acetyl-N-(2-hydroxy-3-methylbutyl)-6H-benzo[c][1]benzazocine-9-carboxamide;1-[(11Z)-9-(5-propan-2-yl-1,3-oxazol-2-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone?
(11Z)-5-acetyl-N-(2-hydroxy-3-methylbutyl)-6H-benzo[c][1]benzazocine-9-carboxamide;1-[(11Z)-9-(5-propan-2-yl-1,3-oxazol-2-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone has a molecular weight of 736.91 g/mol, XLogP of 8.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z)-5-acetyl-N-(2-hydroxy-3-methylbutyl)-6H-benzo[c][1]benzazocine-9-carboxamide;1-[(11Z)-9-(5-propan-2-yl-1,3-oxazol-2-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone is sourced from PubChem (CID 158186112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).