4-[[(6S)-8-oxadispiro[2.2.26.23]decan-10-yl]methyl]-5H-1-benzazepine-7-carbonitrile

C21H22N2O — CID 170721118

IUPAC4-[[(6S)-8-oxadispiro[2.2.26.23]decan-10-yl]methyl]-5H-1-benzazepine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)CC(CC1C[C@@]3(CCC14CC4)CO3)=CC=N2
InChIInChI=1S/C21H22N2O/c22-13-16-1-2-19-17(10-16)9-15(3-8-23-19)11-18-12-21(14-24-21)7-6-20(18)4-5-20/h1-3,8,10,18H,4-7,9,11-12,14H2/t18?,21-/m0/s1
InChIKeyDZPSTADOAMWBCN-ZYZRXSCRSA-N
MW318.42 g/mol
LogP4.48
Rot. Bonds2

About 4-[[(6S)-8-oxadispiro[2.2.26.23]decan-10-yl]methyl]-5H-1-benzazepine-7-carbonitrile

4-[[(6S)-8-oxadispiro[2.2.26.23]decan-10-yl]methyl]-5H-1-benzazepine-7-carbonitrile (PubChem CID 170721118) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-[[(6S)-8-oxadispiro[2.2.26.23]decan-10-yl]methyl]-5H-1-benzazepine-7-carbonitrile.

Molecular Properties

Compound Name4-[[(6S)-8-oxadispiro[2.2.26.23]decan-10-yl]methyl]-5H-1-benzazepine-7-carbonitrile
PubChem CID170721118
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name4-[[(6S)-8-oxadispiro[2.2.26.23]decan-10-yl]methyl]-5H-1-benzazepine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)CC(CC1C[C@@]3(CCC14CC4)CO3)=CC=N2
InChIInChI=1S/C21H22N2O/c22-13-16-1-2-19-17(10-16)9-15(3-8-23-19)11-18-12-21(14-24-21)7-6-20(18)4-5-20/h1-3,8,10,18H,4-7,9,11-12,14H2/t18?,21-/m0/s1
InChIKeyDZPSTADOAMWBCN-ZYZRXSCRSA-N
XLogP4.48
TPSA48.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 176671958
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Frequently Asked Questions

What is the IUPAC name of 4-[[(6S)-8-oxadispiro[2.2.26.23]decan-10-yl]methyl]-5H-1-benzazepine-7-carbonitrile?
The IUPAC name of 4-[[(6S)-8-oxadispiro[2.2.26.23]decan-10-yl]methyl]-5H-1-benzazepine-7-carbonitrile (CID 170721118) is 4-[[(6S)-8-oxadispiro[2.2.26.23]decan-10-yl]methyl]-5H-1-benzazepine-7-carbonitrile.
What is the SMILES notation for 4-[[(6S)-8-oxadispiro[2.2.26.23]decan-10-yl]methyl]-5H-1-benzazepine-7-carbonitrile?
The canonical SMILES for 4-[[(6S)-8-oxadispiro[2.2.26.23]decan-10-yl]methyl]-5H-1-benzazepine-7-carbonitrile is N#Cc1ccc2c(c1)CC(CC1C[C@@]3(CCC14CC4)CO3)=CC=N2.
What is the InChIKey of 4-[[(6S)-8-oxadispiro[2.2.26.23]decan-10-yl]methyl]-5H-1-benzazepine-7-carbonitrile?
The InChIKey is DZPSTADOAMWBCN-ZYZRXSCRSA-N. The full InChI is InChI=1S/C21H22N2O/c22-13-16-1-2-19-17(10-16)9-15(3-8-23-19)11-18-12-21(14-24-21)7-6-20(18)4-5-20/h1-3,8,10,18H,4-7,9,11-12,14H2/t18?,21-/m0/s1.
What are the key properties of 4-[[(6S)-8-oxadispiro[2.2.26.23]decan-10-yl]methyl]-5H-1-benzazepine-7-carbonitrile?
4-[[(6S)-8-oxadispiro[2.2.26.23]decan-10-yl]methyl]-5H-1-benzazepine-7-carbonitrile has a molecular weight of 318.42 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6S)-8-oxadispiro[2.2.26.23]decan-10-yl]methyl]-5H-1-benzazepine-7-carbonitrile is sourced from PubChem (CID 170721118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).