N-tert-butyl-6-[(3,5-dimethylphenyl)methyl]-5-oxo-7H-benzo[d][2]benzazepine-7-carboxamide

C28H30N2O2 — CID 53242441

IUPACN-tert-butyl-6-[(3,5-dimethylphenyl)methyl]-5-oxo-7H-benzo[d][2]benzazepine-7-carboxamide
SMILESCc1cc(C)cc(CN2C(=O)c3ccccc3-c3ccccc3C2C(=O)NC(C)(C)C)c1
InChIInChI=1S/C28H30N2O2/c1-18-14-19(2)16-20(15-18)17-30-25(26(31)29-28(3,4)5)23-12-8-6-10-21(23)22-11-7-9-13-24(22)27(30)32/h6-16,25H,17H2,1-5H3,(H,29,31)
InChIKeyZJZAVPBDWPSIFU-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.58
Rot. Bonds3

About N-tert-butyl-6-[(3,5-dimethylphenyl)methyl]-5-oxo-7H-benzo[d][2]benzazepine-7-carboxamide

N-tert-butyl-6-[(3,5-dimethylphenyl)methyl]-5-oxo-7H-benzo[d][2]benzazepine-7-carboxamide (PubChem CID 53242441) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is N-tert-butyl-6-[(3,5-dimethylphenyl)methyl]-5-oxo-7H-benzo[d][2]benzazepine-7-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-6-[(3,5-dimethylphenyl)methyl]-5-oxo-7H-benzo[d][2]benzazepine-7-carboxamide
PubChem CID53242441
Molecular FormulaC28H30N2O2
Molecular Weight426.56 g/mol
Exact Mass426.23
IUPAC NameN-tert-butyl-6-[(3,5-dimethylphenyl)methyl]-5-oxo-7H-benzo[d][2]benzazepine-7-carboxamide
SMILESCc1cc(C)cc(CN2C(=O)c3ccccc3-c3ccccc3C2C(=O)NC(C)(C)C)c1
InChIInChI=1S/C28H30N2O2/c1-18-14-19(2)16-20(15-18)17-30-25(26(31)29-28(3,4)5)23-12-8-6-10-21(23)22-11-7-9-13-24(22)27(30)32/h6-16,25H,17H2,1-5H3,(H,29,31)
InChIKeyZJZAVPBDWPSIFU-UHFFFAOYSA-N
XLogP5.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-[(3,5-dimethylphenyl)methyl]-5-oxo-7H-benzo[d][2]benzazepine-7-carboxamide?
The IUPAC name of N-tert-butyl-6-[(3,5-dimethylphenyl)methyl]-5-oxo-7H-benzo[d][2]benzazepine-7-carboxamide (CID 53242441) is N-tert-butyl-6-[(3,5-dimethylphenyl)methyl]-5-oxo-7H-benzo[d][2]benzazepine-7-carboxamide.
What is the SMILES notation for N-tert-butyl-6-[(3,5-dimethylphenyl)methyl]-5-oxo-7H-benzo[d][2]benzazepine-7-carboxamide?
The canonical SMILES for N-tert-butyl-6-[(3,5-dimethylphenyl)methyl]-5-oxo-7H-benzo[d][2]benzazepine-7-carboxamide is Cc1cc(C)cc(CN2C(=O)c3ccccc3-c3ccccc3C2C(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-6-[(3,5-dimethylphenyl)methyl]-5-oxo-7H-benzo[d][2]benzazepine-7-carboxamide?
The InChIKey is ZJZAVPBDWPSIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2/c1-18-14-19(2)16-20(15-18)17-30-25(26(31)29-28(3,4)5)23-12-8-6-10-21(23)22-11-7-9-13-24(22)27(30)32/h6-16,25H,17H2,1-5H3,(H,29,31).
What are the key properties of N-tert-butyl-6-[(3,5-dimethylphenyl)methyl]-5-oxo-7H-benzo[d][2]benzazepine-7-carboxamide?
N-tert-butyl-6-[(3,5-dimethylphenyl)methyl]-5-oxo-7H-benzo[d][2]benzazepine-7-carboxamide has a molecular weight of 426.56 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6-[(3,5-dimethylphenyl)methyl]-5-oxo-7H-benzo[d][2]benzazepine-7-carboxamide is sourced from PubChem (CID 53242441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).