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'}

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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).