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

C31H28N2O2 — CID 135014830

IUPAC2-methoxy-8-naphthalen-1-yl-10-piperidin-1-yl-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile
SMILESCOc1ccc2c(c1)-c1c(C#N)c(N3CCCCC3)cc(-c3cccc4ccccc34)c1CCO2
InChIInChI=1S/C31H28N2O2/c1-34-22-12-13-30-27(18-22)31-25(14-17-35-30)26(24-11-7-9-21-8-3-4-10-23(21)24)19-29(28(31)20-32)33-15-5-2-6-16-33/h3-4,7-13,18-19H,2,5-6,14-17H2,1H3
InChIKeyGGGBURSYXPTIQP-UHFFFAOYSA-N
MW460.58 g/mol
LogP6.98
Rot. Bonds3

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

2-methoxy-8-naphthalen-1-yl-10-piperidin-1-yl-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile (PubChem CID 135014830) has the molecular formula C31H28N2O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 2-methoxy-8-naphthalen-1-yl-10-piperidin-1-yl-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile.

Molecular Properties

Compound Name2-methoxy-8-naphthalen-1-yl-10-piperidin-1-yl-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile
PubChem CID135014830
Molecular FormulaC31H28N2O2
Molecular Weight460.58 g/mol
Exact Mass460.22
IUPAC Name2-methoxy-8-naphthalen-1-yl-10-piperidin-1-yl-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile
SMILESCOc1ccc2c(c1)-c1c(C#N)c(N3CCCCC3)cc(-c3cccc4ccccc34)c1CCO2
InChIInChI=1S/C31H28N2O2/c1-34-22-12-13-30-27(18-22)31-25(14-17-35-30)26(24-11-7-9-21-8-3-4-10-23(21)24)19-29(28(31)20-32)33-15-5-2-6-16-33/h3-4,7-13,18-19H,2,5-6,14-17H2,1H3
InChIKeyGGGBURSYXPTIQP-UHFFFAOYSA-N
XLogP6.98
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-8-naphthalen-1-yl-10-piperidin-1-yl-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile?
The IUPAC name of 2-methoxy-8-naphthalen-1-yl-10-piperidin-1-yl-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile (CID 135014830) is 2-methoxy-8-naphthalen-1-yl-10-piperidin-1-yl-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile.
What is the SMILES notation for 2-methoxy-8-naphthalen-1-yl-10-piperidin-1-yl-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile?
The canonical SMILES for 2-methoxy-8-naphthalen-1-yl-10-piperidin-1-yl-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile is COc1ccc2c(c1)-c1c(C#N)c(N3CCCCC3)cc(-c3cccc4ccccc34)c1CCO2.
What is the InChIKey of 2-methoxy-8-naphthalen-1-yl-10-piperidin-1-yl-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile?
The InChIKey is GGGBURSYXPTIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O2/c1-34-22-12-13-30-27(18-22)31-25(14-17-35-30)26(24-11-7-9-21-8-3-4-10-23(21)24)19-29(28(31)20-32)33-15-5-2-6-16-33/h3-4,7-13,18-19H,2,5-6,14-17H2,1H3.
What are the key properties of 2-methoxy-8-naphthalen-1-yl-10-piperidin-1-yl-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile?
2-methoxy-8-naphthalen-1-yl-10-piperidin-1-yl-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile has a molecular weight of 460.58 g/mol, XLogP of 6.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-8-naphthalen-1-yl-10-piperidin-1-yl-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile is sourced from PubChem (CID 135014830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).