2-methoxy-8-phenyl-10-piperidin-1-yl-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile

C27H26N2O2 — CID 135014829

IUPAC2-methoxy-8-phenyl-10-piperidin-1-yl-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile
SMILESCOc1ccc2c(c1)-c1c(C#N)c(N3CCCCC3)cc(-c3ccccc3)c1CCO2
InChIInChI=1S/C27H26N2O2/c1-30-20-10-11-26-23(16-20)27-21(12-15-31-26)22(19-8-4-2-5-9-19)17-25(24(27)18-28)29-13-6-3-7-14-29/h2,4-5,8-11,16-17H,3,6-7,12-15H2,1H3
InChIKeyRKPDLODMBMKDIS-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.83
Rot. Bonds3

About 2-methoxy-8-phenyl-10-piperidin-1-yl-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile

2-methoxy-8-phenyl-10-piperidin-1-yl-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile (PubChem CID 135014829) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-methoxy-8-phenyl-10-piperidin-1-yl-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile.

Molecular Properties

Compound Name2-methoxy-8-phenyl-10-piperidin-1-yl-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile
PubChem CID135014829
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Name2-methoxy-8-phenyl-10-piperidin-1-yl-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile
SMILESCOc1ccc2c(c1)-c1c(C#N)c(N3CCCCC3)cc(-c3ccccc3)c1CCO2
InChIInChI=1S/C27H26N2O2/c1-30-20-10-11-26-23(16-20)27-21(12-15-31-26)22(19-8-4-2-5-9-19)17-25(24(27)18-28)29-13-6-3-7-14-29/h2,4-5,8-11,16-17H,3,6-7,12-15H2,1H3
InChIKeyRKPDLODMBMKDIS-UHFFFAOYSA-N
XLogP5.83
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-8-phenyl-10-piperidin-1-yl-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile?
The IUPAC name of 2-methoxy-8-phenyl-10-piperidin-1-yl-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile (CID 135014829) is 2-methoxy-8-phenyl-10-piperidin-1-yl-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile.
What is the SMILES notation for 2-methoxy-8-phenyl-10-piperidin-1-yl-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile?
The canonical SMILES for 2-methoxy-8-phenyl-10-piperidin-1-yl-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile is COc1ccc2c(c1)-c1c(C#N)c(N3CCCCC3)cc(-c3ccccc3)c1CCO2.
What is the InChIKey of 2-methoxy-8-phenyl-10-piperidin-1-yl-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile?
The InChIKey is RKPDLODMBMKDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2/c1-30-20-10-11-26-23(16-20)27-21(12-15-31-26)22(19-8-4-2-5-9-19)17-25(24(27)18-28)29-13-6-3-7-14-29/h2,4-5,8-11,16-17H,3,6-7,12-15H2,1H3.
What are the key properties of 2-methoxy-8-phenyl-10-piperidin-1-yl-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile?
2-methoxy-8-phenyl-10-piperidin-1-yl-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile has a molecular weight of 410.52 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-8-phenyl-10-piperidin-1-yl-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile is sourced from PubChem (CID 135014829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).