N-[2,6-di(propan-2-yl)phenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine-11-carboxamide

C26H28N2O2 — CID 10363625

IUPACN-[2,6-di(propan-2-yl)phenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine-11-carboxamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2OCc2ncccc21
InChIInChI=1S/C26H28N2O2/c1-16(2)18-10-7-11-19(17(3)4)25(18)28-26(29)24-20-12-8-14-27-22(20)15-30-23-13-6-5-9-21(23)24/h5-14,16-17,24H,15H2,1-4H3,(H,28,29)
InChIKeyNHSICSWNBSOOTD-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.99
Rot. Bonds4

About N-[2,6-di(propan-2-yl)phenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine-11-carboxamide

N-[2,6-di(propan-2-yl)phenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine-11-carboxamide (PubChem CID 10363625) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine-11-carboxamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine-11-carboxamide
PubChem CID10363625
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine-11-carboxamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2OCc2ncccc21
InChIInChI=1S/C26H28N2O2/c1-16(2)18-10-7-11-19(17(3)4)25(18)28-26(29)24-20-12-8-14-27-22(20)15-30-23-13-6-5-9-21(23)24/h5-14,16-17,24H,15H2,1-4H3,(H,28,29)
InChIKeyNHSICSWNBSOOTD-UHFFFAOYSA-N
XLogP5.99
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine-11-carboxamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine-11-carboxamide (CID 10363625) is N-[2,6-di(propan-2-yl)phenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine-11-carboxamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine-11-carboxamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine-11-carboxamide is CC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2OCc2ncccc21.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine-11-carboxamide?
The InChIKey is NHSICSWNBSOOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-16(2)18-10-7-11-19(17(3)4)25(18)28-26(29)24-20-12-8-14-27-22(20)15-30-23-13-6-5-9-21(23)24/h5-14,16-17,24H,15H2,1-4H3,(H,28,29).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine-11-carboxamide?
N-[2,6-di(propan-2-yl)phenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine-11-carboxamide has a molecular weight of 400.52 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-5,11-dihydro-[1]benzoxepino[3,4-b]pyridine-11-carboxamide is sourced from PubChem (CID 10363625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).