10,10-dimethyl-5-oxo-8-(pyridin-4-ylmethoxy)-11H-benzo[b]fluorene-2-carbonitrile

C26H20N2O2 — CID 147262680

IUPAC10,10-dimethyl-5-oxo-8-(pyridin-4-ylmethoxy)-11H-benzo[b]fluorene-2-carbonitrile
SMILESCC1(C)C2=C(C(=O)c3ccc(OCc4ccncc4)cc31)c1ccc(C#N)cc1C2
InChIInChI=1S/C26H20N2O2/c1-26(2)22-13-19(30-15-16-7-9-28-10-8-16)4-6-21(22)25(29)24-20-5-3-17(14-27)11-18(20)12-23(24)26/h3-11,13H,12,15H2,1-2H3
InChIKeyCOWHUTXHYSZPIZ-UHFFFAOYSA-N
MW392.46 g/mol
LogP5.02
Rot. Bonds3

About 10,10-dimethyl-5-oxo-8-(pyridin-4-ylmethoxy)-11H-benzo[b]fluorene-2-carbonitrile

10,10-dimethyl-5-oxo-8-(pyridin-4-ylmethoxy)-11H-benzo[b]fluorene-2-carbonitrile (PubChem CID 147262680) has the molecular formula C26H20N2O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 10,10-dimethyl-5-oxo-8-(pyridin-4-ylmethoxy)-11H-benzo[b]fluorene-2-carbonitrile.

Molecular Properties

Compound Name10,10-dimethyl-5-oxo-8-(pyridin-4-ylmethoxy)-11H-benzo[b]fluorene-2-carbonitrile
PubChem CID147262680
Molecular FormulaC26H20N2O2
Molecular Weight392.46 g/mol
Exact Mass392.15
IUPAC Name10,10-dimethyl-5-oxo-8-(pyridin-4-ylmethoxy)-11H-benzo[b]fluorene-2-carbonitrile
SMILESCC1(C)C2=C(C(=O)c3ccc(OCc4ccncc4)cc31)c1ccc(C#N)cc1C2
InChIInChI=1S/C26H20N2O2/c1-26(2)22-13-19(30-15-16-7-9-28-10-8-16)4-6-21(22)25(29)24-20-5-3-17(14-27)11-18(20)12-23(24)26/h3-11,13H,12,15H2,1-2H3
InChIKeyCOWHUTXHYSZPIZ-UHFFFAOYSA-N
XLogP5.02
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-[2-(diethylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 149226196
8-[2-(tert-butylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 153235398
2-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-8-yl)oxy]-N-(2-hydroxyethyl)acetamide
CID 146739104
10,10-dimethyl-5-oxo-8-[2-(3-oxopiperazin-1-yl)ethoxy]-11H-benzo[b]fluorene-2-carbonitrile
CID 160826592
4-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]butanoic acid
CID 152956294
5-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]pentanoic acid
CID 146832312
10,10-dimethyl-5-oxo-8-(1,2,3,6-tetrahydropyridin-4-yl)-11H-benzo[b]fluorene-2-carbonitrile
CID 153171922
8-[4-(2-methoxyethyl)piperazine-1-carbonyl]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 159422328
8-[(2R)-2,3-dihydroxypropoxy]-2-methoxy-10,10-dimethyl-11H-benzo[b]fluoren-5-one
CID 148501866
(7-chloro-2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-8-yl) trifluoromethanesulfonate
CID 149211222
8-(4-cyclobutylpiperazin-1-yl)-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 147695445
2-cyano-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-7-sulfinate;2-methylpropane
CID 167657843

Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-5-oxo-8-(pyridin-4-ylmethoxy)-11H-benzo[b]fluorene-2-carbonitrile?
The IUPAC name of 10,10-dimethyl-5-oxo-8-(pyridin-4-ylmethoxy)-11H-benzo[b]fluorene-2-carbonitrile (CID 147262680) is 10,10-dimethyl-5-oxo-8-(pyridin-4-ylmethoxy)-11H-benzo[b]fluorene-2-carbonitrile.
What is the SMILES notation for 10,10-dimethyl-5-oxo-8-(pyridin-4-ylmethoxy)-11H-benzo[b]fluorene-2-carbonitrile?
The canonical SMILES for 10,10-dimethyl-5-oxo-8-(pyridin-4-ylmethoxy)-11H-benzo[b]fluorene-2-carbonitrile is CC1(C)C2=C(C(=O)c3ccc(OCc4ccncc4)cc31)c1ccc(C#N)cc1C2.
What is the InChIKey of 10,10-dimethyl-5-oxo-8-(pyridin-4-ylmethoxy)-11H-benzo[b]fluorene-2-carbonitrile?
The InChIKey is COWHUTXHYSZPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O2/c1-26(2)22-13-19(30-15-16-7-9-28-10-8-16)4-6-21(22)25(29)24-20-5-3-17(14-27)11-18(20)12-23(24)26/h3-11,13H,12,15H2,1-2H3.
What are the key properties of 10,10-dimethyl-5-oxo-8-(pyridin-4-ylmethoxy)-11H-benzo[b]fluorene-2-carbonitrile?
10,10-dimethyl-5-oxo-8-(pyridin-4-ylmethoxy)-11H-benzo[b]fluorene-2-carbonitrile has a molecular weight of 392.46 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-5-oxo-8-(pyridin-4-ylmethoxy)-11H-benzo[b]fluorene-2-carbonitrile is sourced from PubChem (CID 147262680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).