4-bromo-N-[2,6-di(propan-2-yl)phenyl]-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide

C28H30BrNO2 — CID 10051326

IUPAC4-bromo-N-[2,6-di(propan-2-yl)phenyl]-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
SMILESCc1cc(Br)c2c(c1)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1CO2
InChIInChI=1S/C28H30BrNO2/c1-16(2)20-11-8-12-21(17(3)4)26(20)30-28(31)25-22-10-7-6-9-19(22)15-32-27-23(25)13-18(5)14-24(27)29/h6-14,16-17,25H,15H2,1-5H3,(H,30,31)
InChIKeyWBTNHOLCACGKRI-UHFFFAOYSA-N
MW492.46 g/mol
LogP7.67
Rot. Bonds4

About 4-bromo-N-[2,6-di(propan-2-yl)phenyl]-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide

4-bromo-N-[2,6-di(propan-2-yl)phenyl]-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide (PubChem CID 10051326) has the molecular formula C28H30BrNO2 and a molecular weight of 492.46 g/mol. Its IUPAC name is 4-bromo-N-[2,6-di(propan-2-yl)phenyl]-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2,6-di(propan-2-yl)phenyl]-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
PubChem CID10051326
Molecular FormulaC28H30BrNO2
Molecular Weight492.46 g/mol
Exact Mass491.15
IUPAC Name4-bromo-N-[2,6-di(propan-2-yl)phenyl]-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
SMILESCc1cc(Br)c2c(c1)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1CO2
InChIInChI=1S/C28H30BrNO2/c1-16(2)20-11-8-12-21(17(3)4)26(20)30-28(31)25-22-10-7-6-9-19(22)15-32-27-23(25)13-18(5)14-24(27)29/h6-14,16-17,25H,15H2,1-5H3,(H,30,31)
InChIKeyWBTNHOLCACGKRI-UHFFFAOYSA-N
XLogP7.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.46
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2,6-di(propan-2-yl)phenyl]-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The IUPAC name of 4-bromo-N-[2,6-di(propan-2-yl)phenyl]-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide (CID 10051326) is 4-bromo-N-[2,6-di(propan-2-yl)phenyl]-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide.
What is the SMILES notation for 4-bromo-N-[2,6-di(propan-2-yl)phenyl]-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The canonical SMILES for 4-bromo-N-[2,6-di(propan-2-yl)phenyl]-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide is Cc1cc(Br)c2c(c1)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1CO2.
What is the InChIKey of 4-bromo-N-[2,6-di(propan-2-yl)phenyl]-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The InChIKey is WBTNHOLCACGKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrNO2/c1-16(2)20-11-8-12-21(17(3)4)26(20)30-28(31)25-22-10-7-6-9-19(22)15-32-27-23(25)13-18(5)14-24(27)29/h6-14,16-17,25H,15H2,1-5H3,(H,30,31).
What are the key properties of 4-bromo-N-[2,6-di(propan-2-yl)phenyl]-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
4-bromo-N-[2,6-di(propan-2-yl)phenyl]-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide has a molecular weight of 492.46 g/mol, XLogP of 7.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2,6-di(propan-2-yl)phenyl]-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide is sourced from PubChem (CID 10051326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).