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

C28H28N2O2 — CID 3072812

IUPAC2-cyano-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2COc2ccc(C#N)cc21
InChIInChI=1S/C28H28N2O2/c1-17(2)21-10-7-11-22(18(3)4)27(21)30-28(31)26-23-9-6-5-8-20(23)16-32-25-13-12-19(15-29)14-24(25)26/h5-14,17-18,26H,16H2,1-4H3,(H,30,31)
InChIKeyVIDOBCZEQCDCFR-UHFFFAOYSA-N
MW424.54 g/mol
LogP6.47
Rot. Bonds4

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

2-cyano-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide (PubChem CID 3072812) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-cyano-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide.

Molecular Properties

Compound Name2-cyano-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
PubChem CID3072812
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name2-cyano-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2COc2ccc(C#N)cc21
InChIInChI=1S/C28H28N2O2/c1-17(2)21-10-7-11-22(18(3)4)27(21)30-28(31)26-23-9-6-5-8-20(23)16-32-25-13-12-19(15-29)14-24(25)26/h5-14,17-18,26H,16H2,1-4H3,(H,30,31)
InChIKeyVIDOBCZEQCDCFR-UHFFFAOYSA-N
XLogP6.47
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-cyano-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-2-carboxylic acid, 6,11-dihydro-11-(((2,6-bis(1-methylethyl)phenyl)amino)carbonyl)-, methyl ester
CID 3072813
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-N-(2,6-bis(1-methylethyl)phenyl)-3-bromo-
CID 3072816
N-(2-cyanophenyl)-2-(9H-xanthen-9-yl)acetamide
CID 684449
9-Bromo-6,11-dihydro-dibenzo[b,e]oxepine-11-carboxylic acid (2,6-diisopropyl-phenyl)-amide
CID 9982506

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The IUPAC name of 2-cyano-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide (CID 3072812) is 2-cyano-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide.
What is the SMILES notation for 2-cyano-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The canonical SMILES for 2-cyano-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)C1c2ccccc2COc2ccc(C#N)cc21.
What is the InChIKey of 2-cyano-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The InChIKey is VIDOBCZEQCDCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2/c1-17(2)21-10-7-11-22(18(3)4)27(21)30-28(31)26-23-9-6-5-8-20(23)16-32-25-13-12-19(15-29)14-24(25)26/h5-14,17-18,26H,16H2,1-4H3,(H,30,31).
What are the key properties of 2-cyano-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
2-cyano-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide has a molecular weight of 424.54 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide is sourced from PubChem (CID 3072812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).