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

C28H31NO2 — CID 3072807

IUPACN-[2,6-di(propan-2-yl)phenyl]-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
SMILESCc1ccc2c(c1)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1CO2
InChIInChI=1S/C28H31NO2/c1-17(2)21-11-8-12-22(18(3)4)27(21)29-28(30)26-23-10-7-6-9-20(23)16-31-25-14-13-19(5)15-24(25)26/h6-15,17-18,26H,16H2,1-5H3,(H,29,30)
InChIKeyYWSSYWJZXZVLJS-UHFFFAOYSA-N
MW413.56 g/mol
LogP6.90
Rot. Bonds4

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

N-[2,6-di(propan-2-yl)phenyl]-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide (PubChem CID 3072807) has the molecular formula C28H31NO2 and a molecular weight of 413.56 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
PubChem CID3072807
Molecular FormulaC28H31NO2
Molecular Weight413.56 g/mol
Exact Mass413.24
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
SMILESCc1ccc2c(c1)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1CO2
InChIInChI=1S/C28H31NO2/c1-17(2)21-11-8-12-22(18(3)4)27(21)29-28(30)26-23-10-7-6-9-20(23)16-31-25-14-13-19(5)15-24(25)26/h6-15,17-18,26H,16H2,1-5H3,(H,29,30)
InChIKeyYWSSYWJZXZVLJS-UHFFFAOYSA-N
XLogP6.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide (CID 3072807) is N-[2,6-di(propan-2-yl)phenyl]-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide is Cc1ccc2c(c1)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1CO2.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The InChIKey is YWSSYWJZXZVLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO2/c1-17(2)21-11-8-12-22(18(3)4)27(21)29-28(30)26-23-10-7-6-9-20(23)16-31-25-14-13-19(5)15-24(25)26/h6-15,17-18,26H,16H2,1-5H3,(H,29,30).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
N-[2,6-di(propan-2-yl)phenyl]-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide has a molecular weight of 413.56 g/mol, XLogP of 6.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-2-methyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide is sourced from PubChem (CID 3072807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).