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

C28H31NO2 — CID 10024754

IUPACN-(2,6-diethylphenyl)-2-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)C1c2ccccc2COc2ccc(C(C)C)cc21
InChIInChI=1S/C28H31NO2/c1-5-19-11-9-12-20(6-2)27(19)29-28(30)26-23-13-8-7-10-22(23)17-31-25-15-14-21(18(3)4)16-24(25)26/h7-16,18,26H,5-6,17H2,1-4H3,(H,29,30)
InChIKeyVLFQOCBYCLPBQA-UHFFFAOYSA-N
MW413.56 g/mol
LogP6.60
Rot. Bonds5

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

N-(2,6-diethylphenyl)-2-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide (PubChem CID 10024754) has the molecular formula C28H31NO2 and a molecular weight of 413.56 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-2-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-2-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
PubChem CID10024754
Molecular FormulaC28H31NO2
Molecular Weight413.56 g/mol
Exact Mass413.24
IUPAC NameN-(2,6-diethylphenyl)-2-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)C1c2ccccc2COc2ccc(C(C)C)cc21
InChIInChI=1S/C28H31NO2/c1-5-19-11-9-12-20(6-2)27(19)29-28(30)26-23-13-8-7-10-22(23)17-31-25-15-14-21(18(3)4)16-24(25)26/h7-16,18,26H,5-6,17H2,1-4H3,(H,29,30)
InChIKeyVLFQOCBYCLPBQA-UHFFFAOYSA-N
XLogP6.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-(2,6-diethylphenyl)-2-propan-2-yl-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-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
2-(2-methoxyphenyl)-N-(2-phenylphenyl)acetamide
CID 803097

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-2-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The IUPAC name of N-(2,6-diethylphenyl)-2-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide (CID 10024754) is N-(2,6-diethylphenyl)-2-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-2-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The canonical SMILES for N-(2,6-diethylphenyl)-2-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide is CCc1cccc(CC)c1NC(=O)C1c2ccccc2COc2ccc(C(C)C)cc21.
What is the InChIKey of N-(2,6-diethylphenyl)-2-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The InChIKey is VLFQOCBYCLPBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO2/c1-5-19-11-9-12-20(6-2)27(19)29-28(30)26-23-13-8-7-10-22(23)17-31-25-15-14-21(18(3)4)16-24(25)26/h7-16,18,26H,5-6,17H2,1-4H3,(H,29,30).
What are the key properties of N-(2,6-diethylphenyl)-2-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
N-(2,6-diethylphenyl)-2-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide has a molecular weight of 413.56 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-2-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide is sourced from PubChem (CID 10024754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).