10,10-dimethyl-5-oxo-8-[2-(3-oxopiperazin-1-yl)ethoxy]-11H-benzo[b]fluorene-2-carbonitrile

C26H25N3O3 — CID 160826592

IUPAC10,10-dimethyl-5-oxo-8-[2-(3-oxopiperazin-1-yl)ethoxy]-11H-benzo[b]fluorene-2-carbonitrile
SMILESCC1(C)C2=C(C(=O)c3ccc(OCCN4CCNC(=O)C4)cc31)c1ccc(C#N)cc1C2
InChIInChI=1S/C26H25N3O3/c1-26(2)21-13-18(32-10-9-29-8-7-28-23(30)15-29)4-6-20(21)25(31)24-19-5-3-16(14-27)11-17(19)12-22(24)26/h3-6,11,13H,7-10,12,15H2,1-2H3,(H,28,30)
InChIKeySGGIEAABRXOLDZ-UHFFFAOYSA-N
MW427.50 g/mol
LogP2.85
Rot. Bonds4

About 10,10-dimethyl-5-oxo-8-[2-(3-oxopiperazin-1-yl)ethoxy]-11H-benzo[b]fluorene-2-carbonitrile

10,10-dimethyl-5-oxo-8-[2-(3-oxopiperazin-1-yl)ethoxy]-11H-benzo[b]fluorene-2-carbonitrile (PubChem CID 160826592) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 10,10-dimethyl-5-oxo-8-[2-(3-oxopiperazin-1-yl)ethoxy]-11H-benzo[b]fluorene-2-carbonitrile.

Molecular Properties

Compound Name10,10-dimethyl-5-oxo-8-[2-(3-oxopiperazin-1-yl)ethoxy]-11H-benzo[b]fluorene-2-carbonitrile
PubChem CID160826592
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name10,10-dimethyl-5-oxo-8-[2-(3-oxopiperazin-1-yl)ethoxy]-11H-benzo[b]fluorene-2-carbonitrile
SMILESCC1(C)C2=C(C(=O)c3ccc(OCCN4CCNC(=O)C4)cc31)c1ccc(C#N)cc1C2
InChIInChI=1S/C26H25N3O3/c1-26(2)21-13-18(32-10-9-29-8-7-28-23(30)15-29)4-6-20(21)25(31)24-19-5-3-16(14-27)11-17(19)12-22(24)26/h3-6,11,13H,7-10,12,15H2,1-2H3,(H,28,30)
InChIKeySGGIEAABRXOLDZ-UHFFFAOYSA-N
XLogP2.85
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10,10-dimethyl-5-oxo-8-[2-(3-oxopiperazin-1-yl)ethoxy]-11H-benzo[b]fluorene-2-carbonitrile with MolForge

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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
10,10-dimethyl-5-oxo-8-(pyridin-4-ylmethoxy)-11H-benzo[b]fluorene-2-carbonitrile
CID 147262680
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
2-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-8-yl)oxy]-N-(2-hydroxyethyl)acetamide
CID 146739104
8-[4-(2-methoxyethyl)piperazine-1-carbonyl]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 159422328
4-[2-(4-ethoxyphenoxy)ethyl]piperazin-2-one
CID 8962129
10,10-dimethyl-5-oxo-8-(1,2,3,6-tetrahydropyridin-4-yl)-11H-benzo[b]fluorene-2-carbonitrile
CID 153171922
8-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 54584815
8-(4-cyclobutylpiperazin-1-yl)-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 147695445
7-ethynyl-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 159784155

Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-5-oxo-8-[2-(3-oxopiperazin-1-yl)ethoxy]-11H-benzo[b]fluorene-2-carbonitrile?
The IUPAC name of 10,10-dimethyl-5-oxo-8-[2-(3-oxopiperazin-1-yl)ethoxy]-11H-benzo[b]fluorene-2-carbonitrile (CID 160826592) is 10,10-dimethyl-5-oxo-8-[2-(3-oxopiperazin-1-yl)ethoxy]-11H-benzo[b]fluorene-2-carbonitrile.
What is the SMILES notation for 10,10-dimethyl-5-oxo-8-[2-(3-oxopiperazin-1-yl)ethoxy]-11H-benzo[b]fluorene-2-carbonitrile?
The canonical SMILES for 10,10-dimethyl-5-oxo-8-[2-(3-oxopiperazin-1-yl)ethoxy]-11H-benzo[b]fluorene-2-carbonitrile is CC1(C)C2=C(C(=O)c3ccc(OCCN4CCNC(=O)C4)cc31)c1ccc(C#N)cc1C2.
What is the InChIKey of 10,10-dimethyl-5-oxo-8-[2-(3-oxopiperazin-1-yl)ethoxy]-11H-benzo[b]fluorene-2-carbonitrile?
The InChIKey is SGGIEAABRXOLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-26(2)21-13-18(32-10-9-29-8-7-28-23(30)15-29)4-6-20(21)25(31)24-19-5-3-16(14-27)11-17(19)12-22(24)26/h3-6,11,13H,7-10,12,15H2,1-2H3,(H,28,30).
What are the key properties of 10,10-dimethyl-5-oxo-8-[2-(3-oxopiperazin-1-yl)ethoxy]-11H-benzo[b]fluorene-2-carbonitrile?
10,10-dimethyl-5-oxo-8-[2-(3-oxopiperazin-1-yl)ethoxy]-11H-benzo[b]fluorene-2-carbonitrile has a molecular weight of 427.50 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-5-oxo-8-[2-(3-oxopiperazin-1-yl)ethoxy]-11H-benzo[b]fluorene-2-carbonitrile is sourced from PubChem (CID 160826592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).