3-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]prop-2-ynenitrile;ethane

C25H23N3O2 — CID 144768606

IUPAC3-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]prop-2-ynenitrile;ethane
SMILESCC.CCN(CC)c1ccc2nc3c4cc(C#CC#N)ccc4c(=O)cc-3oc2c1
InChIInChI=1S/C23H17N3O2.C2H6/c1-3-26(4-2)16-8-10-19-21(13-16)28-22-14-20(27)17-9-7-15(6-5-11-24)12-18(17)23(22)25-19;1-2/h7-10,12-14H,3-4H2,1-2H3;1-2H3
InChIKeyFGMONYAYVCKNJM-UHFFFAOYSA-N
MW397.48 g/mol
LogP5.19
Rot. Bonds3

About 3-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]prop-2-ynenitrile;ethane

3-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]prop-2-ynenitrile;ethane (PubChem CID 144768606) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]prop-2-ynenitrile;ethane.

Molecular Properties

Compound Name3-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]prop-2-ynenitrile;ethane
PubChem CID144768606
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name3-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]prop-2-ynenitrile;ethane
SMILESCC.CCN(CC)c1ccc2nc3c4cc(C#CC#N)ccc4c(=O)cc-3oc2c1
InChIInChI=1S/C23H17N3O2.C2H6/c1-3-26(4-2)16-8-10-19-21(13-16)28-22-14-20(27)17-9-7-15(6-5-11-24)12-18(17)23(22)25-19;1-2/h7-10,12-14H,3-4H2,1-2H3;1-2H3
InChIKeyFGMONYAYVCKNJM-UHFFFAOYSA-N
XLogP5.19
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]ethynyl]phthalic acid
CID 102469977
4-[2-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]ethynyl]benzene-1,2-dicarboxamide
CID 101460651
2-[2-(3-aminophenyl)ethynyl]-9-(diethylamino)benzo[a]phenoxazin-5-one
CID 153356345
4-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-3-yl]benzonitrile
CID 153356351
6-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxyhexanoic acid
CID 10527463
N,N-diethyl-7-iminonaphtho[2,3-a]phenoxazin-3-amine
CID 142048774
2-amino-7-(diethylamino)phenoxazin-3-one
CID 132509564
N-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-1-yl]acetamide
CID 20688806
9-[bis(2-ethylhexyl)amino]benzo[a]phenoxazin-5-one
CID 155293659
9-(diethylamino)-5-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]iminobenzo[a]phenoxazine-3-carbonitrile
CID 102227481
9-(diethylamino)-5-oxobenzo[a]phenoxazine-10-carbohydrazide
CID 170900319
9-(diethylamino)-2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[2-(3-hydroxypropoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzo[a]phenoxazin-5-one
CID 102484506

Frequently Asked Questions

What is the IUPAC name of 3-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]prop-2-ynenitrile;ethane?
The IUPAC name of 3-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]prop-2-ynenitrile;ethane (CID 144768606) is 3-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]prop-2-ynenitrile;ethane.
What is the SMILES notation for 3-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]prop-2-ynenitrile;ethane?
The canonical SMILES for 3-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]prop-2-ynenitrile;ethane is CC.CCN(CC)c1ccc2nc3c4cc(C#CC#N)ccc4c(=O)cc-3oc2c1.
What is the InChIKey of 3-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]prop-2-ynenitrile;ethane?
The InChIKey is FGMONYAYVCKNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O2.C2H6/c1-3-26(4-2)16-8-10-19-21(13-16)28-22-14-20(27)17-9-7-15(6-5-11-24)12-18(17)23(22)25-19;1-2/h7-10,12-14H,3-4H2,1-2H3;1-2H3.
What are the key properties of 3-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]prop-2-ynenitrile;ethane?
3-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]prop-2-ynenitrile;ethane has a molecular weight of 397.48 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]prop-2-ynenitrile;ethane is sourced from PubChem (CID 144768606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).