2-tert-butyl-N-(2,6-dimethylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide

C27H29NO2 — CID 10069532

IUPAC2-tert-butyl-N-(2,6-dimethylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
SMILESCc1cccc(C)c1NC(=O)C1c2ccccc2COc2ccc(C(C)(C)C)cc21
InChIInChI=1S/C27H29NO2/c1-17-9-8-10-18(2)25(17)28-26(29)24-21-12-7-6-11-19(21)16-30-23-14-13-20(15-22(23)24)27(3,4)5/h6-15,24H,16H2,1-5H3,(H,28,29)
InChIKeyGLWXHYYDNBTNCR-UHFFFAOYSA-N
MW399.53 g/mol
LogP6.26
Rot. Bonds2

About 2-tert-butyl-N-(2,6-dimethylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide

2-tert-butyl-N-(2,6-dimethylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide (PubChem CID 10069532) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is 2-tert-butyl-N-(2,6-dimethylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-(2,6-dimethylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
PubChem CID10069532
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Name2-tert-butyl-N-(2,6-dimethylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
SMILESCc1cccc(C)c1NC(=O)C1c2ccccc2COc2ccc(C(C)(C)C)cc21
InChIInChI=1S/C27H29NO2/c1-17-9-8-10-18(2)25(17)28-26(29)24-21-12-7-6-11-19(21)16-30-23-14-13-20(15-22(23)24)27(3,4)5/h6-15,24H,16H2,1-5H3,(H,28,29)
InChIKeyGLWXHYYDNBTNCR-UHFFFAOYSA-N
XLogP6.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-(2,6-dimethylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The IUPAC name of 2-tert-butyl-N-(2,6-dimethylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide (CID 10069532) is 2-tert-butyl-N-(2,6-dimethylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-(2,6-dimethylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The canonical SMILES for 2-tert-butyl-N-(2,6-dimethylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide is Cc1cccc(C)c1NC(=O)C1c2ccccc2COc2ccc(C(C)(C)C)cc21.
What is the InChIKey of 2-tert-butyl-N-(2,6-dimethylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The InChIKey is GLWXHYYDNBTNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO2/c1-17-9-8-10-18(2)25(17)28-26(29)24-21-12-7-6-11-19(21)16-30-23-14-13-20(15-22(23)24)27(3,4)5/h6-15,24H,16H2,1-5H3,(H,28,29).
What are the key properties of 2-tert-butyl-N-(2,6-dimethylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
2-tert-butyl-N-(2,6-dimethylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide has a molecular weight of 399.53 g/mol, XLogP of 6.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-(2,6-dimethylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide is sourced from PubChem (CID 10069532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).