N-(2,6-diethylphenyl)-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide

C26H27NO2 — CID 3072806

IUPACN-(2,6-diethylphenyl)-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)C1c2ccccc2COc2ccc(C)cc21
InChIInChI=1S/C26H27NO2/c1-4-18-10-8-11-19(5-2)25(18)27-26(28)24-21-12-7-6-9-20(21)16-29-23-14-13-17(3)15-22(23)24/h6-15,24H,4-5,16H2,1-3H3,(H,27,28)
InChIKeyGTWIRNCSQWSZJZ-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.78
Rot. Bonds4

About N-(2,6-diethylphenyl)-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide

N-(2,6-diethylphenyl)-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide (PubChem CID 3072806) has the molecular formula C26H27NO2 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
PubChem CID3072806
Molecular FormulaC26H27NO2
Molecular Weight385.51 g/mol
Exact Mass385.20
IUPAC NameN-(2,6-diethylphenyl)-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)C1c2ccccc2COc2ccc(C)cc21
InChIInChI=1S/C26H27NO2/c1-4-18-10-8-11-19(5-2)25(18)27-26(28)24-21-12-7-6-9-20(21)16-29-23-14-13-17(3)15-22(23)24/h6-15,24H,4-5,16H2,1-3H3,(H,27,28)
InChIKeyGTWIRNCSQWSZJZ-UHFFFAOYSA-N
XLogP5.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The IUPAC name of N-(2,6-diethylphenyl)-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide (CID 3072806) is N-(2,6-diethylphenyl)-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The canonical SMILES for N-(2,6-diethylphenyl)-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide is CCc1cccc(CC)c1NC(=O)C1c2ccccc2COc2ccc(C)cc21.
What is the InChIKey of N-(2,6-diethylphenyl)-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The InChIKey is GTWIRNCSQWSZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO2/c1-4-18-10-8-11-19(5-2)25(18)27-26(28)24-21-12-7-6-9-20(21)16-29-23-14-13-17(3)15-22(23)24/h6-15,24H,4-5,16H2,1-3H3,(H,27,28).
What are the key properties of N-(2,6-diethylphenyl)-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
N-(2,6-diethylphenyl)-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide is sourced from PubChem (CID 3072806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).