2,9-dibromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide

C27H27Br2NO2 — CID 10460373

IUPAC2,9-dibromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)C1c2cc(Br)ccc2COc2ccc(Br)cc21
InChIInChI=1S/C27H27Br2NO2/c1-15(2)20-6-5-7-21(16(3)4)26(20)30-27(31)25-22-12-18(28)9-8-17(22)14-32-24-11-10-19(29)13-23(24)25/h5-13,15-16,25H,14H2,1-4H3,(H,30,31)
InChIKeyCCEQWLOLDIUTAM-UHFFFAOYSA-N
MW557.33 g/mol
LogP8.12
Rot. Bonds4

About 2,9-dibromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide

2,9-dibromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide (PubChem CID 10460373) has the molecular formula C27H27Br2NO2 and a molecular weight of 557.33 g/mol. Its IUPAC name is 2,9-dibromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide.

Molecular Properties

Compound Name2,9-dibromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
PubChem CID10460373
Molecular FormulaC27H27Br2NO2
Molecular Weight557.33 g/mol
Exact Mass555.04
IUPAC Name2,9-dibromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)C1c2cc(Br)ccc2COc2ccc(Br)cc21
InChIInChI=1S/C27H27Br2NO2/c1-15(2)20-6-5-7-21(16(3)4)26(20)30-27(31)25-22-12-18(28)9-8-17(22)14-32-24-11-10-19(29)13-23(24)25/h5-13,15-16,25H,14H2,1-4H3,(H,30,31)
InChIKeyCCEQWLOLDIUTAM-UHFFFAOYSA-N
XLogP8.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.33
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,9-dibromo-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-(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
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

Frequently Asked Questions

What is the IUPAC name of 2,9-dibromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The IUPAC name of 2,9-dibromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide (CID 10460373) is 2,9-dibromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide.
What is the SMILES notation for 2,9-dibromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The canonical SMILES for 2,9-dibromo-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)C1c2cc(Br)ccc2COc2ccc(Br)cc21.
What is the InChIKey of 2,9-dibromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The InChIKey is CCEQWLOLDIUTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Br2NO2/c1-15(2)20-6-5-7-21(16(3)4)26(20)30-27(31)25-22-12-18(28)9-8-17(22)14-32-24-11-10-19(29)13-23(24)25/h5-13,15-16,25H,14H2,1-4H3,(H,30,31).
What are the key properties of 2,9-dibromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
2,9-dibromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide has a molecular weight of 557.33 g/mol, XLogP of 8.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dibromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide is sourced from PubChem (CID 10460373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).