4-tert-butyl-N-(8-methoxy-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-7-yl)benzamide

C25H32N2O3 — CID 140896284

IUPAC4-tert-butyl-N-(8-methoxy-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-7-yl)benzamide
SMILESCOc1cc2c(cc1NC(=O)c1ccc(C(C)(C)C)cc1)CCCC(=O)N2C(C)C
InChIInChI=1S/C25H32N2O3/c1-16(2)27-21-15-22(30-6)20(14-18(21)8-7-9-23(27)28)26-24(29)17-10-12-19(13-11-17)25(3,4)5/h10-16H,7-9H2,1-6H3,(H,26,29)
InChIKeyPWKWMQVBVOENPK-UHFFFAOYSA-N
MW408.54 g/mol
LogP5.32
Rot. Bonds4

About 4-tert-butyl-N-(8-methoxy-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-7-yl)benzamide

4-tert-butyl-N-(8-methoxy-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-7-yl)benzamide (PubChem CID 140896284) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 4-tert-butyl-N-(8-methoxy-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-7-yl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(8-methoxy-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-7-yl)benzamide
PubChem CID140896284
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name4-tert-butyl-N-(8-methoxy-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-7-yl)benzamide
SMILESCOc1cc2c(cc1NC(=O)c1ccc(C(C)(C)C)cc1)CCCC(=O)N2C(C)C
InChIInChI=1S/C25H32N2O3/c1-16(2)27-21-15-22(30-6)20(14-18(21)8-7-9-23(27)28)26-24(29)17-10-12-19(13-11-17)25(3,4)5/h10-16H,7-9H2,1-6H3,(H,26,29)
InChIKeyPWKWMQVBVOENPK-UHFFFAOYSA-N
XLogP5.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(8-methoxy-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-7-yl)benzamide?
The IUPAC name of 4-tert-butyl-N-(8-methoxy-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-7-yl)benzamide (CID 140896284) is 4-tert-butyl-N-(8-methoxy-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-7-yl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(8-methoxy-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-7-yl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(8-methoxy-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-7-yl)benzamide is COc1cc2c(cc1NC(=O)c1ccc(C(C)(C)C)cc1)CCCC(=O)N2C(C)C.
What is the InChIKey of 4-tert-butyl-N-(8-methoxy-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-7-yl)benzamide?
The InChIKey is PWKWMQVBVOENPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-16(2)27-21-15-22(30-6)20(14-18(21)8-7-9-23(27)28)26-24(29)17-10-12-19(13-11-17)25(3,4)5/h10-16H,7-9H2,1-6H3,(H,26,29).
What are the key properties of 4-tert-butyl-N-(8-methoxy-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-7-yl)benzamide?
4-tert-butyl-N-(8-methoxy-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-7-yl)benzamide has a molecular weight of 408.54 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(8-methoxy-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-7-yl)benzamide is sourced from PubChem (CID 140896284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).