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

C25H25NO2 — CID 3072808

IUPAC2-methyl-N-(2-propan-2-ylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
SMILESCc1ccc2c(c1)C(C(=O)Nc1ccccc1C(C)C)c1ccccc1CO2
InChIInChI=1S/C25H25NO2/c1-16(2)19-9-6-7-11-22(19)26-25(27)24-20-10-5-4-8-18(20)15-28-23-13-12-17(3)14-21(23)24/h4-14,16,24H,15H2,1-3H3,(H,26,27)
InChIKeyVUUXTSZTYACSOI-UHFFFAOYSA-N
MW371.48 g/mol
LogP5.78
Rot. Bonds3

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

2-methyl-N-(2-propan-2-ylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide (PubChem CID 3072808) has the molecular formula C25H25NO2 and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-methyl-N-(2-propan-2-ylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(2-propan-2-ylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
PubChem CID3072808
Molecular FormulaC25H25NO2
Molecular Weight371.48 g/mol
Exact Mass371.19
IUPAC Name2-methyl-N-(2-propan-2-ylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
SMILESCc1ccc2c(c1)C(C(=O)Nc1ccccc1C(C)C)c1ccccc1CO2
InChIInChI=1S/C25H25NO2/c1-16(2)19-9-6-7-11-22(19)26-25(27)24-20-10-5-4-8-18(20)15-28-23-13-12-17(3)14-21(23)24/h4-14,16,24H,15H2,1-3H3,(H,26,27)
InChIKeyVUUXTSZTYACSOI-UHFFFAOYSA-N
XLogP5.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-propan-2-ylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The IUPAC name of 2-methyl-N-(2-propan-2-ylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide (CID 3072808) is 2-methyl-N-(2-propan-2-ylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide.
What is the SMILES notation for 2-methyl-N-(2-propan-2-ylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The canonical SMILES for 2-methyl-N-(2-propan-2-ylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide is Cc1ccc2c(c1)C(C(=O)Nc1ccccc1C(C)C)c1ccccc1CO2.
What is the InChIKey of 2-methyl-N-(2-propan-2-ylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The InChIKey is VUUXTSZTYACSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO2/c1-16(2)19-9-6-7-11-22(19)26-25(27)24-20-10-5-4-8-18(20)15-28-23-13-12-17(3)14-21(23)24/h4-14,16,24H,15H2,1-3H3,(H,26,27).
What are the key properties of 2-methyl-N-(2-propan-2-ylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
2-methyl-N-(2-propan-2-ylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide has a molecular weight of 371.48 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-propan-2-ylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide is sourced from PubChem (CID 3072808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).