N-tert-butyl-5-oxo-6-[(2,4,6-trimethylphenyl)methyl]-7H-benzo[d][2]benzazepine-7-carboxamide

C29H32N2O2 — CID 52918047

IUPACN-tert-butyl-5-oxo-6-[(2,4,6-trimethylphenyl)methyl]-7H-benzo[d][2]benzazepine-7-carboxamide
SMILESCc1cc(C)c(CN2C(=O)c3ccccc3-c3ccccc3C2C(=O)NC(C)(C)C)c(C)c1
InChIInChI=1S/C29H32N2O2/c1-18-15-19(2)25(20(3)16-18)17-31-26(27(32)30-29(4,5)6)23-13-9-7-11-21(23)22-12-8-10-14-24(22)28(31)33/h7-16,26H,17H2,1-6H3,(H,30,32)
InChIKeyAHGOPKXDVBZAGQ-UHFFFAOYSA-N
MW440.59 g/mol
LogP5.89
Rot. Bonds3

About N-tert-butyl-5-oxo-6-[(2,4,6-trimethylphenyl)methyl]-7H-benzo[d][2]benzazepine-7-carboxamide

N-tert-butyl-5-oxo-6-[(2,4,6-trimethylphenyl)methyl]-7H-benzo[d][2]benzazepine-7-carboxamide (PubChem CID 52918047) has the molecular formula C29H32N2O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is N-tert-butyl-5-oxo-6-[(2,4,6-trimethylphenyl)methyl]-7H-benzo[d][2]benzazepine-7-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-5-oxo-6-[(2,4,6-trimethylphenyl)methyl]-7H-benzo[d][2]benzazepine-7-carboxamide
PubChem CID52918047
Molecular FormulaC29H32N2O2
Molecular Weight440.59 g/mol
Exact Mass440.25
IUPAC NameN-tert-butyl-5-oxo-6-[(2,4,6-trimethylphenyl)methyl]-7H-benzo[d][2]benzazepine-7-carboxamide
SMILESCc1cc(C)c(CN2C(=O)c3ccccc3-c3ccccc3C2C(=O)NC(C)(C)C)c(C)c1
InChIInChI=1S/C29H32N2O2/c1-18-15-19(2)25(20(3)16-18)17-31-26(27(32)30-29(4,5)6)23-13-9-7-11-21(23)22-12-8-10-14-24(22)28(31)33/h7-16,26H,17H2,1-6H3,(H,30,32)
InChIKeyAHGOPKXDVBZAGQ-UHFFFAOYSA-N
XLogP5.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-oxo-6-[(2,4,6-trimethylphenyl)methyl]-7H-benzo[d][2]benzazepine-7-carboxamide?
The IUPAC name of N-tert-butyl-5-oxo-6-[(2,4,6-trimethylphenyl)methyl]-7H-benzo[d][2]benzazepine-7-carboxamide (CID 52918047) is N-tert-butyl-5-oxo-6-[(2,4,6-trimethylphenyl)methyl]-7H-benzo[d][2]benzazepine-7-carboxamide.
What is the SMILES notation for N-tert-butyl-5-oxo-6-[(2,4,6-trimethylphenyl)methyl]-7H-benzo[d][2]benzazepine-7-carboxamide?
The canonical SMILES for N-tert-butyl-5-oxo-6-[(2,4,6-trimethylphenyl)methyl]-7H-benzo[d][2]benzazepine-7-carboxamide is Cc1cc(C)c(CN2C(=O)c3ccccc3-c3ccccc3C2C(=O)NC(C)(C)C)c(C)c1.
What is the InChIKey of N-tert-butyl-5-oxo-6-[(2,4,6-trimethylphenyl)methyl]-7H-benzo[d][2]benzazepine-7-carboxamide?
The InChIKey is AHGOPKXDVBZAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O2/c1-18-15-19(2)25(20(3)16-18)17-31-26(27(32)30-29(4,5)6)23-13-9-7-11-21(23)22-12-8-10-14-24(22)28(31)33/h7-16,26H,17H2,1-6H3,(H,30,32).
What are the key properties of N-tert-butyl-5-oxo-6-[(2,4,6-trimethylphenyl)methyl]-7H-benzo[d][2]benzazepine-7-carboxamide?
N-tert-butyl-5-oxo-6-[(2,4,6-trimethylphenyl)methyl]-7H-benzo[d][2]benzazepine-7-carboxamide has a molecular weight of 440.59 g/mol, XLogP of 5.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-oxo-6-[(2,4,6-trimethylphenyl)methyl]-7H-benzo[d][2]benzazepine-7-carboxamide is sourced from PubChem (CID 52918047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).