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

C37H45N5O3 — CID 148756850

IUPAC10,10-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
SMILESCC1(C)C2=C(C(=O)c3cc(CCCN4CCN(C5COC5)CC4)c(N4CCN(C5COC5)CC4)cc31)c1ccc(C#N)cc1C2
InChIInChI=1S/C37H45N5O3/c1-37(2)32-19-34(42-14-12-41(13-15-42)29-23-45-24-29)26(4-3-7-39-8-10-40(11-9-39)28-21-44-22-28)17-31(32)36(43)35-30-6-5-25(20-38)16-27(30)18-33(35)37/h5-6,16-17,19,28-29H,3-4,7-15,18,21-24H2,1-2H3
InChIKeyOFTUSJGJGVXFBR-UHFFFAOYSA-N
MW607.80 g/mol
LogP3.51
Rot. Bonds7

About 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

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 (PubChem CID 148756850) has the molecular formula C37H45N5O3 and a molecular weight of 607.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10,10-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
PubChem CID148756850
Molecular FormulaC37H45N5O3
Molecular Weight607.80 g/mol
Exact Mass607.35
IUPAC Name10,10-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
SMILESCC1(C)C2=C(C(=O)c3cc(CCCN4CCN(C5COC5)CC4)c(N4CCN(C5COC5)CC4)cc31)c1ccc(C#N)cc1C2
InChIInChI=1S/C37H45N5O3/c1-37(2)32-19-34(42-14-12-41(13-15-42)29-23-45-24-29)26(4-3-7-39-8-10-40(11-9-39)28-21-44-22-28)17-31(32)36(43)35-30-6-5-25(20-38)16-27(30)18-33(35)37/h5-6,16-17,19,28-29H,3-4,7-15,18,21-24H2,1-2H3
InChIKeyOFTUSJGJGVXFBR-UHFFFAOYSA-N
XLogP3.51
TPSA72.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.80
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C2=C(C(=O)c3cc(CCCN4CCN(C5COC5)CC4)c(N4CCN(C5COC5)CC4)cc31)c1ccc(C#N)cc1C2.
What is the InChIKey of 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?
The InChIKey is OFTUSJGJGVXFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O3/c1-37(2)32-19-34(42-14-12-41(13-15-42)29-23-45-24-29)26(4-3-7-39-8-10-40(11-9-39)28-21-44-22-28)17-31(32)36(43)35-30-6-5-25(20-38)16-27(30)18-33(35)37/h5-6,16-17,19,28-29H,3-4,7-15,18,21-24H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 607.80 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 148756850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).