4-[3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-8-yl(methyl)amino]quinoline-2-carbonitrile

C22H18N4O — CID 166633975

IUPAC4-[3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-8-yl(methyl)amino]quinoline-2-carbonitrile
SMILESCN(c1ccc2c(c1)cc1n2CCOC1)c1cc(C#N)nc2ccccc12
InChIInChI=1S/C22H18N4O/c1-25(22-12-16(13-23)24-20-5-3-2-4-19(20)22)17-6-7-21-15(10-17)11-18-14-27-9-8-26(18)21/h2-7,10-12H,8-9,14H2,1H3
InChIKeyJMIABQONXDNZTN-UHFFFAOYSA-N
MW354.41 g/mol
LogP4.36
Rot. Bonds2

About 4-[3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-8-yl(methyl)amino]quinoline-2-carbonitrile

4-[3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-8-yl(methyl)amino]quinoline-2-carbonitrile (PubChem CID 166633975) has the molecular formula C22H18N4O and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-[3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-8-yl(methyl)amino]quinoline-2-carbonitrile.

Molecular Properties

Compound Name4-[3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-8-yl(methyl)amino]quinoline-2-carbonitrile
PubChem CID166633975
Molecular FormulaC22H18N4O
Molecular Weight354.41 g/mol
Exact Mass354.15
IUPAC Name4-[3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-8-yl(methyl)amino]quinoline-2-carbonitrile
SMILESCN(c1ccc2c(c1)cc1n2CCOC1)c1cc(C#N)nc2ccccc12
InChIInChI=1S/C22H18N4O/c1-25(22-12-16(13-23)24-20-5-3-2-4-19(20)22)17-6-7-21-15(10-17)11-18-14-27-9-8-26(18)21/h2-7,10-12H,8-9,14H2,1H3
InChIKeyJMIABQONXDNZTN-UHFFFAOYSA-N
XLogP4.36
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-8-yl(methyl)amino]quinoline-2-carbonitrile?
The IUPAC name of 4-[3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-8-yl(methyl)amino]quinoline-2-carbonitrile (CID 166633975) is 4-[3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-8-yl(methyl)amino]quinoline-2-carbonitrile.
What is the SMILES notation for 4-[3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-8-yl(methyl)amino]quinoline-2-carbonitrile?
The canonical SMILES for 4-[3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-8-yl(methyl)amino]quinoline-2-carbonitrile is CN(c1ccc2c(c1)cc1n2CCOC1)c1cc(C#N)nc2ccccc12.
What is the InChIKey of 4-[3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-8-yl(methyl)amino]quinoline-2-carbonitrile?
The InChIKey is JMIABQONXDNZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O/c1-25(22-12-16(13-23)24-20-5-3-2-4-19(20)22)17-6-7-21-15(10-17)11-18-14-27-9-8-26(18)21/h2-7,10-12H,8-9,14H2,1H3.
What are the key properties of 4-[3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-8-yl(methyl)amino]quinoline-2-carbonitrile?
4-[3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-8-yl(methyl)amino]quinoline-2-carbonitrile has a molecular weight of 354.41 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-8-yl(methyl)amino]quinoline-2-carbonitrile is sourced from PubChem (CID 166633975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).