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

C28H29N3O — CID 147695445

IUPAC8-(4-cyclobutylpiperazin-1-yl)-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
SMILESCC1(C)C2=C(C(=O)c3ccc(N4CCN(C5CCC5)CC4)cc31)c1ccc(C#N)cc1C2
InChIInChI=1S/C28H29N3O/c1-28(2)24-16-21(31-12-10-30(11-13-31)20-4-3-5-20)7-9-23(24)27(32)26-22-8-6-18(17-29)14-19(22)15-25(26)28/h6-9,14,16,20H,3-5,10-13,15H2,1-2H3
InChIKeyGRUQVEMZWZMRLW-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.72
Rot. Bonds2

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

8-(4-cyclobutylpiperazin-1-yl)-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile (PubChem CID 147695445) has the molecular formula C28H29N3O and a molecular weight of 423.56 g/mol. Its IUPAC name is 8-(4-cyclobutylpiperazin-1-yl)-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile.

Molecular Properties

Compound Name8-(4-cyclobutylpiperazin-1-yl)-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
PubChem CID147695445
Molecular FormulaC28H29N3O
Molecular Weight423.56 g/mol
Exact Mass423.23
IUPAC Name8-(4-cyclobutylpiperazin-1-yl)-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
SMILESCC1(C)C2=C(C(=O)c3ccc(N4CCN(C5CCC5)CC4)cc31)c1ccc(C#N)cc1C2
InChIInChI=1S/C28H29N3O/c1-28(2)24-16-21(31-12-10-30(11-13-31)20-4-3-5-20)7-9-23(24)27(32)26-22-8-6-18(17-29)14-19(22)15-25(26)28/h6-9,14,16,20H,3-5,10-13,15H2,1-2H3
InChIKeyGRUQVEMZWZMRLW-UHFFFAOYSA-N
XLogP4.72
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

8-(4-cyclopropylpiperazin-1-yl)-10,10-dimethyl-5-oxo-7-prop-1-ynyl-11H-benzo[b]fluorene-2-carbonitrile
CID 147282975
8-(4-cyclobutylpiperazin-1-yl)-7-(2-methoxyethoxy)-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 147139191
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
7-ethyl-8-[4-(3-hydroxypropyl)piperidin-1-yl]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 148910655
7-ethyl-8-(4-hydroxyiminopiperidin-1-yl)-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 160531350
10,10-dimethyl-5-oxo-8-(1,2,3,6-tetrahydropyridin-4-yl)-11H-benzo[b]fluorene-2-carbonitrile
CID 153171922
7-ethenyl-10,10-dimethyl-8-morpholin-4-yl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 147714157
7-ethynyl-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 159784155
9-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 57399904
8-[2-(diethylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 149226196
10,10-dimethyl-5-oxo-8-(pyridin-4-ylmethoxy)-11H-benzo[b]fluorene-2-carbonitrile
CID 147262680
7-fluoro-5-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[11H-benzo[b]fluorene-10,4'-oxane]-2-carbonitrile
CID 148989065

Frequently Asked Questions

What is the IUPAC name of 8-(4-cyclobutylpiperazin-1-yl)-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile?
The IUPAC name of 8-(4-cyclobutylpiperazin-1-yl)-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile (CID 147695445) is 8-(4-cyclobutylpiperazin-1-yl)-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile.
What is the SMILES notation for 8-(4-cyclobutylpiperazin-1-yl)-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile?
The canonical SMILES for 8-(4-cyclobutylpiperazin-1-yl)-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile is CC1(C)C2=C(C(=O)c3ccc(N4CCN(C5CCC5)CC4)cc31)c1ccc(C#N)cc1C2.
What is the InChIKey of 8-(4-cyclobutylpiperazin-1-yl)-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile?
The InChIKey is GRUQVEMZWZMRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O/c1-28(2)24-16-21(31-12-10-30(11-13-31)20-4-3-5-20)7-9-23(24)27(32)26-22-8-6-18(17-29)14-19(22)15-25(26)28/h6-9,14,16,20H,3-5,10-13,15H2,1-2H3.
What are the key properties of 8-(4-cyclobutylpiperazin-1-yl)-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile?
8-(4-cyclobutylpiperazin-1-yl)-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile has a molecular weight of 423.56 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-cyclobutylpiperazin-1-yl)-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile is sourced from PubChem (CID 147695445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).