8-(4-cyclopropylpiperazin-1-yl)-10,10-dimethyl-5-oxo-7-prop-1-ynyl-11H-benzo[b]fluorene-2-carbonitrile

C30H29N3O — CID 147282975

IUPAC8-(4-cyclopropylpiperazin-1-yl)-10,10-dimethyl-5-oxo-7-prop-1-ynyl-11H-benzo[b]fluorene-2-carbonitrile
SMILESCC#Cc1cc2c(cc1N1CCN(C3CC3)CC1)C(C)(C)C1=C(C2=O)c2ccc(C#N)cc2C1
InChIInChI=1S/C30H29N3O/c1-4-5-20-15-24-25(17-27(20)33-12-10-32(11-13-33)22-7-8-22)30(2,3)26-16-21-14-19(18-31)6-9-23(21)28(26)29(24)34/h6,9,14-15,17,22H,7-8,10-13,16H2,1-3H3
InChIKeyCSRGXVQOICFADS-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.70
Rot. Bonds2

About 8-(4-cyclopropylpiperazin-1-yl)-10,10-dimethyl-5-oxo-7-prop-1-ynyl-11H-benzo[b]fluorene-2-carbonitrile

8-(4-cyclopropylpiperazin-1-yl)-10,10-dimethyl-5-oxo-7-prop-1-ynyl-11H-benzo[b]fluorene-2-carbonitrile (PubChem CID 147282975) has the molecular formula C30H29N3O and a molecular weight of 447.58 g/mol. Its IUPAC name is 8-(4-cyclopropylpiperazin-1-yl)-10,10-dimethyl-5-oxo-7-prop-1-ynyl-11H-benzo[b]fluorene-2-carbonitrile.

Molecular Properties

Compound Name8-(4-cyclopropylpiperazin-1-yl)-10,10-dimethyl-5-oxo-7-prop-1-ynyl-11H-benzo[b]fluorene-2-carbonitrile
PubChem CID147282975
Molecular FormulaC30H29N3O
Molecular Weight447.58 g/mol
Exact Mass447.23
IUPAC Name8-(4-cyclopropylpiperazin-1-yl)-10,10-dimethyl-5-oxo-7-prop-1-ynyl-11H-benzo[b]fluorene-2-carbonitrile
SMILESCC#Cc1cc2c(cc1N1CCN(C3CC3)CC1)C(C)(C)C1=C(C2=O)c2ccc(C#N)cc2C1
InChIInChI=1S/C30H29N3O/c1-4-5-20-15-24-25(17-27(20)33-12-10-32(11-13-33)22-7-8-22)30(2,3)26-16-21-14-19(18-31)6-9-23(21)28(26)29(24)34/h6,9,14-15,17,22H,7-8,10-13,16H2,1-3H3
InChIKeyCSRGXVQOICFADS-UHFFFAOYSA-N
XLogP4.70
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-(4-cyclopropylpiperazin-1-yl)-10,10-dimethyl-5-oxo-7-prop-1-ynyl-11H-benzo[b]fluorene-2-carbonitrile with MolForge

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Related Compounds

8-(4-cyclobutylpiperazin-1-yl)-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 147695445
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
8-(4-cyclopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-9-prop-1-ynyl-5H-benzo[b]carbazole-3-carbonitrile
CID 66833952
7-ethyl-8-[4-(3-hydroxypropyl)piperidin-1-yl]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 148910655
7-ethenyl-10,10-dimethyl-8-morpholin-4-yl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 147714157
7-ethyl-8-(4-hydroxyiminopiperidin-1-yl)-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 160531350
7-fluoro-5-oxo-8-(4-pyrrolidin-1-ylpiperidin-1-yl)spiro[11H-benzo[b]fluorene-10,4'-oxane]-2-carbonitrile
CID 148989065
7-ethynyl-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 159784155
10,10-dimethyl-5-oxo-8-(1,2,3,6-tetrahydropyridin-4-yl)-11H-benzo[b]fluorene-2-carbonitrile
CID 153171922
8-(4-cyclopropylpiperazin-1-yl)-3-ethynyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-9-carbonitrile
CID 166070439
4-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]butanoic acid
CID 152956294

Frequently Asked Questions

What is the IUPAC name of 8-(4-cyclopropylpiperazin-1-yl)-10,10-dimethyl-5-oxo-7-prop-1-ynyl-11H-benzo[b]fluorene-2-carbonitrile?
The IUPAC name of 8-(4-cyclopropylpiperazin-1-yl)-10,10-dimethyl-5-oxo-7-prop-1-ynyl-11H-benzo[b]fluorene-2-carbonitrile (CID 147282975) is 8-(4-cyclopropylpiperazin-1-yl)-10,10-dimethyl-5-oxo-7-prop-1-ynyl-11H-benzo[b]fluorene-2-carbonitrile.
What is the SMILES notation for 8-(4-cyclopropylpiperazin-1-yl)-10,10-dimethyl-5-oxo-7-prop-1-ynyl-11H-benzo[b]fluorene-2-carbonitrile?
The canonical SMILES for 8-(4-cyclopropylpiperazin-1-yl)-10,10-dimethyl-5-oxo-7-prop-1-ynyl-11H-benzo[b]fluorene-2-carbonitrile is CC#Cc1cc2c(cc1N1CCN(C3CC3)CC1)C(C)(C)C1=C(C2=O)c2ccc(C#N)cc2C1.
What is the InChIKey of 8-(4-cyclopropylpiperazin-1-yl)-10,10-dimethyl-5-oxo-7-prop-1-ynyl-11H-benzo[b]fluorene-2-carbonitrile?
The InChIKey is CSRGXVQOICFADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O/c1-4-5-20-15-24-25(17-27(20)33-12-10-32(11-13-33)22-7-8-22)30(2,3)26-16-21-14-19(18-31)6-9-23(21)28(26)29(24)34/h6,9,14-15,17,22H,7-8,10-13,16H2,1-3H3.
What are the key properties of 8-(4-cyclopropylpiperazin-1-yl)-10,10-dimethyl-5-oxo-7-prop-1-ynyl-11H-benzo[b]fluorene-2-carbonitrile?
8-(4-cyclopropylpiperazin-1-yl)-10,10-dimethyl-5-oxo-7-prop-1-ynyl-11H-benzo[b]fluorene-2-carbonitrile has a molecular weight of 447.58 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-cyclopropylpiperazin-1-yl)-10,10-dimethyl-5-oxo-7-prop-1-ynyl-11H-benzo[b]fluorene-2-carbonitrile is sourced from PubChem (CID 147282975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).