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

C25H24BrNO2 — CID 3072814

IUPAC2-bromo-N-(2,6-diethylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)C1c2ccccc2COc2ccc(Br)cc21
InChIInChI=1S/C25H24BrNO2/c1-3-16-9-7-10-17(4-2)24(16)27-25(28)23-20-11-6-5-8-18(20)15-29-22-13-12-19(26)14-21(22)23/h5-14,23H,3-4,15H2,1-2H3,(H,27,28)
InChIKeyVXSXFLVYOPASDD-UHFFFAOYSA-N
MW450.38 g/mol
LogP6.24
Rot. Bonds4

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

2-bromo-N-(2,6-diethylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide (PubChem CID 3072814) has the molecular formula C25H24BrNO2 and a molecular weight of 450.38 g/mol. Its IUPAC name is 2-bromo-N-(2,6-diethylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide.

Molecular Properties

Compound Name2-bromo-N-(2,6-diethylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
PubChem CID3072814
Molecular FormulaC25H24BrNO2
Molecular Weight450.38 g/mol
Exact Mass449.10
IUPAC Name2-bromo-N-(2,6-diethylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)C1c2ccccc2COc2ccc(Br)cc21
InChIInChI=1S/C25H24BrNO2/c1-3-16-9-7-10-17(4-2)24(16)27-25(28)23-20-11-6-5-8-18(20)15-29-22-13-12-19(26)14-21(22)23/h5-14,23H,3-4,15H2,1-2H3,(H,27,28)
InChIKeyVXSXFLVYOPASDD-UHFFFAOYSA-N
XLogP6.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.38
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-bromo-N-(2,6-diethylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide with MolForge

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Related Compounds

KF 17828
CID 198755
Dibenz(b,e)oxepin-11-carboxamide, 6,11-dihydro-N-(2,6-diethylphenyl)-2-methyl-
CID 3072806
Dibenz(b,e)oxepin-11-carboxamide, 6,11-dihydro-N-(2,6-bis(1-methylethyl)phenyl)-2-methyl-
CID 3072807
Dibenz(b,e)oxepin-11-carboxamide, 6,11-dihydro-2-methyl-N-(2-(1-methylethyl)phenyl)-
CID 3072808
Dibenz(b,e)oxepin-11-carboxamide, 6,11-dihydro-N-(2,6-bis(1-methylethyl)phenyl)-2-fluoro-
CID 3072809
Dibenz(b,e)oxepin-11-carboxamide, 6,11-dihydro-N-(2,6-bis(1-methylethyl)phenyl)-2-chloro-
CID 3072810
Dibenz(b,e)oxepin-11-carboxamide, 6,11-dihydro-N-(2,6-bis(1-methylethyl)phenyl)-2-(trifluoromethyl)-
CID 3072811
Dibenz(b,e)oxepin-11-carboxamide, 6,11-dihydro-N-(2,6-bis(1-methylethyl)phenyl)-2-cyano-
CID 3072812
Dibenz(b,e)oxepin-11-carboxamide, 6,11-dihydro-N-(2,6-bis(1-methylethyl)phenyl)-3-bromo-
CID 3072816
9-Bromo-6,11-dihydro-dibenzo[b,e]oxepine-11-carboxylic acid (2,6-diisopropyl-phenyl)-amide
CID 9982506
2-Isopropyl-6,11-dihydro-dibenzo[b,e]oxepine-11-carboxylic acid (2,6-diethyl-phenyl)-amide
CID 10024754
4-Bromo-2-methyl-6,11-dihydro-dibenzo[b,e]oxepine-11-carboxylic acid (2,6-diisopropyl-phenyl)-amide
CID 10051326

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,6-diethylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The IUPAC name of 2-bromo-N-(2,6-diethylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide (CID 3072814) is 2-bromo-N-(2,6-diethylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide.
What is the SMILES notation for 2-bromo-N-(2,6-diethylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The canonical SMILES for 2-bromo-N-(2,6-diethylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide is CCc1cccc(CC)c1NC(=O)C1c2ccccc2COc2ccc(Br)cc21.
What is the InChIKey of 2-bromo-N-(2,6-diethylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The InChIKey is VXSXFLVYOPASDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrNO2/c1-3-16-9-7-10-17(4-2)24(16)27-25(28)23-20-11-6-5-8-18(20)15-29-22-13-12-19(26)14-21(22)23/h5-14,23H,3-4,15H2,1-2H3,(H,27,28).
What are the key properties of 2-bromo-N-(2,6-diethylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
2-bromo-N-(2,6-diethylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide has a molecular weight of 450.38 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,6-diethylphenyl)-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide is sourced from PubChem (CID 3072814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).