8-[4-(2-methoxyethyl)piperazine-1-carbonyl]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile

C28H29N3O3 — CID 159422328

IUPAC8-[4-(2-methoxyethyl)piperazine-1-carbonyl]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
SMILESCOCCN1CCN(C(=O)c2ccc3c(c2)C(C)(C)C2=C(C3=O)c3ccc(C#N)cc3C2)CC1
InChIInChI=1S/C28H29N3O3/c1-28(2)23-15-19(27(33)31-10-8-30(9-11-31)12-13-34-3)5-7-22(23)26(32)25-21-6-4-18(17-29)14-20(21)16-24(25)28/h4-7,14-15H,8-13,16H2,1-3H3
InChIKeyLPXOAUUEAZFYCC-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.45
Rot. Bonds4

About 8-[4-(2-methoxyethyl)piperazine-1-carbonyl]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile

8-[4-(2-methoxyethyl)piperazine-1-carbonyl]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile (PubChem CID 159422328) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 8-[4-(2-methoxyethyl)piperazine-1-carbonyl]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile.

Molecular Properties

Compound Name8-[4-(2-methoxyethyl)piperazine-1-carbonyl]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
PubChem CID159422328
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name8-[4-(2-methoxyethyl)piperazine-1-carbonyl]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
SMILESCOCCN1CCN(C(=O)c2ccc3c(c2)C(C)(C)C2=C(C3=O)c3ccc(C#N)cc3C2)CC1
InChIInChI=1S/C28H29N3O3/c1-28(2)23-15-19(27(33)31-10-8-30(9-11-31)12-13-34-3)5-7-22(23)26(32)25-21-6-4-18(17-29)14-20(21)16-24(25)28/h4-7,14-15H,8-13,16H2,1-3H3
InChIKeyLPXOAUUEAZFYCC-UHFFFAOYSA-N
XLogP3.45
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-[4-(2-methoxyethyl)piperazine-1-carbonyl]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile with MolForge

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Related Compounds

10,10-dimethyl-5-oxo-8-[2-(3-oxopiperazin-1-yl)ethoxy]-11H-benzo[b]fluorene-2-carbonitrile
CID 160826592
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
10,10-dimethyl-5-oxo-8-(pyridin-4-ylmethoxy)-11H-benzo[b]fluorene-2-carbonitrile
CID 147262680
2-cyano-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-7-sulfinate;2-methylpropane
CID 167657843
10,10-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-7-[3-[4-(oxetan-3-yl)piperazin-1-yl]propyl]-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 148756850
3-[2-(2-methoxyethyl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carbonyl]benzonitrile
CID 97472861
3-[4-(4-cyanobenzoyl)piperazin-1-yl]propanoic acid
CID 43522193
3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63394832
3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63308703
3-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazine-1-carbonyl]benzonitrile
CID 95289850

Frequently Asked Questions

What is the IUPAC name of 8-[4-(2-methoxyethyl)piperazine-1-carbonyl]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile?
The IUPAC name of 8-[4-(2-methoxyethyl)piperazine-1-carbonyl]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile (CID 159422328) is 8-[4-(2-methoxyethyl)piperazine-1-carbonyl]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile.
What is the SMILES notation for 8-[4-(2-methoxyethyl)piperazine-1-carbonyl]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile?
The canonical SMILES for 8-[4-(2-methoxyethyl)piperazine-1-carbonyl]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile is COCCN1CCN(C(=O)c2ccc3c(c2)C(C)(C)C2=C(C3=O)c3ccc(C#N)cc3C2)CC1.
What is the InChIKey of 8-[4-(2-methoxyethyl)piperazine-1-carbonyl]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile?
The InChIKey is LPXOAUUEAZFYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-28(2)23-15-19(27(33)31-10-8-30(9-11-31)12-13-34-3)5-7-22(23)26(32)25-21-6-4-18(17-29)14-20(21)16-24(25)28/h4-7,14-15H,8-13,16H2,1-3H3.
What are the key properties of 8-[4-(2-methoxyethyl)piperazine-1-carbonyl]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile?
8-[4-(2-methoxyethyl)piperazine-1-carbonyl]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile has a molecular weight of 455.56 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2-methoxyethyl)piperazine-1-carbonyl]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile is sourced from PubChem (CID 159422328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).