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

C27H28BrNO2 — CID 3072816

IUPAC3-bromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2COc2cc(Br)ccc21
InChIInChI=1S/C27H28BrNO2/c1-16(2)20-10-7-11-21(17(3)4)26(20)29-27(30)25-22-9-6-5-8-18(22)15-31-24-14-19(28)12-13-23(24)25/h5-14,16-17,25H,15H2,1-4H3,(H,29,30)
InChIKeyJGFLVVVWEDZDHX-UHFFFAOYSA-N
MW478.43 g/mol
LogP7.36
Rot. Bonds4

About 3-bromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide

3-bromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide (PubChem CID 3072816) has the molecular formula C27H28BrNO2 and a molecular weight of 478.43 g/mol. Its IUPAC name is 3-bromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
PubChem CID3072816
Molecular FormulaC27H28BrNO2
Molecular Weight478.43 g/mol
Exact Mass477.13
IUPAC Name3-bromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2COc2cc(Br)ccc21
InChIInChI=1S/C27H28BrNO2/c1-16(2)20-10-7-11-21(17(3)4)26(20)29-27(30)25-22-9-6-5-8-18(22)15-31-24-14-19(28)12-13-23(24)25/h5-14,16-17,25H,15H2,1-4H3,(H,29,30)
InChIKeyJGFLVVVWEDZDHX-UHFFFAOYSA-N
XLogP7.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.43
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-bromo-N-[2,6-di(propan-2-yl)phenyl]-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-2-bromo-N-(2,6-diethylphenyl)-
CID 3072814
Dibenz(b,e)oxepin-11-carboxamide, 6,11-dihydro-3-bromo-N-(2,6-dichlorophenyl)-
CID 3072815
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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The IUPAC name of 3-bromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide (CID 3072816) is 3-bromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide.
What is the SMILES notation for 3-bromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The canonical SMILES for 3-bromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide is CC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2COc2cc(Br)ccc21.
What is the InChIKey of 3-bromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The InChIKey is JGFLVVVWEDZDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrNO2/c1-16(2)20-10-7-11-21(17(3)4)26(20)29-27(30)25-22-9-6-5-8-18(22)15-31-24-14-19(28)12-13-23(24)25/h5-14,16-17,25H,15H2,1-4H3,(H,29,30).
What are the key properties of 3-bromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
3-bromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide has a molecular weight of 478.43 g/mol, XLogP of 7.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide is sourced from PubChem (CID 3072816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).