ethane;4-[(4-fluoro-3-methylphenyl)methyl]-2H-phthalazin-1-one;molecular hydrogen;4-(2-piperazin-1-ylacetyl)piperazine-1-carbaldehyde

C29H41FN6O3 — CID 176582197

IUPACethane;4-[(4-fluoro-3-methylphenyl)methyl]-2H-phthalazin-1-one;molecular hydrogen;4-(2-piperazin-1-ylacetyl)piperazine-1-carbaldehyde
SMILESCC.Cc1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=CN1CCN(C(=O)CN2CCNCC2)CC1.[H][H]
InChIInChI=1S/C16H13FN2O.C11H20N4O2.C2H6.H2/c1-10-8-11(6-7-14(10)17)9-15-12-4-2-3-5-13(12)16(20)19-18-15;16-10-14-5-7-15(8-6-14)11(17)9-13-3-1-12-2-4-13;1-2;/h2-8H,9H2,1H3,(H,19,20);10,12H,1-9H2;1-2H3;1H
InChIKeyFJRDVANQYWHVCR-UHFFFAOYSA-N
MW540.68 g/mol
LogP2.43
Rot. Bonds5

About ethane;4-[(4-fluoro-3-methylphenyl)methyl]-2H-phthalazin-1-one;molecular hydrogen;4-(2-piperazin-1-ylacetyl)piperazine-1-carbaldehyde

ethane;4-[(4-fluoro-3-methylphenyl)methyl]-2H-phthalazin-1-one;molecular hydrogen;4-(2-piperazin-1-ylacetyl)piperazine-1-carbaldehyde (PubChem CID 176582197) has the molecular formula C29H41FN6O3 and a molecular weight of 540.68 g/mol. Its IUPAC name is ethane;4-[(4-fluoro-3-methylphenyl)methyl]-2H-phthalazin-1-one;molecular hydrogen;4-(2-piperazin-1-ylacetyl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Nameethane;4-[(4-fluoro-3-methylphenyl)methyl]-2H-phthalazin-1-one;molecular hydrogen;4-(2-piperazin-1-ylacetyl)piperazine-1-carbaldehyde
PubChem CID176582197
Molecular FormulaC29H41FN6O3
Molecular Weight540.68 g/mol
Exact Mass540.32
IUPAC Nameethane;4-[(4-fluoro-3-methylphenyl)methyl]-2H-phthalazin-1-one;molecular hydrogen;4-(2-piperazin-1-ylacetyl)piperazine-1-carbaldehyde
SMILESCC.Cc1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=CN1CCN(C(=O)CN2CCNCC2)CC1.[H][H]
InChIInChI=1S/C16H13FN2O.C11H20N4O2.C2H6.H2/c1-10-8-11(6-7-14(10)17)9-15-12-4-2-3-5-13(12)16(20)19-18-15;16-10-14-5-7-15(8-6-14)11(17)9-13-3-1-12-2-4-13;1-2;/h2-8H,9H2,1H3,(H,19,20);10,12H,1-9H2;1-2H3;1H
InChIKeyFJRDVANQYWHVCR-UHFFFAOYSA-N
XLogP2.43
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.68
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;4-[(4-fluoro-3-methylphenyl)methyl]-2H-phthalazin-1-one;molecular hydrogen;4-(2-piperazin-1-ylacetyl)piperazine-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;4-[(4-fluoro-3-methylphenyl)methyl]-2H-phthalazin-1-one;molecular hydrogen;4-(2-piperazin-1-ylacetyl)piperazine-1-carbaldehyde?
The IUPAC name of ethane;4-[(4-fluoro-3-methylphenyl)methyl]-2H-phthalazin-1-one;molecular hydrogen;4-(2-piperazin-1-ylacetyl)piperazine-1-carbaldehyde (CID 176582197) is ethane;4-[(4-fluoro-3-methylphenyl)methyl]-2H-phthalazin-1-one;molecular hydrogen;4-(2-piperazin-1-ylacetyl)piperazine-1-carbaldehyde.
What is the SMILES notation for ethane;4-[(4-fluoro-3-methylphenyl)methyl]-2H-phthalazin-1-one;molecular hydrogen;4-(2-piperazin-1-ylacetyl)piperazine-1-carbaldehyde?
The canonical SMILES for ethane;4-[(4-fluoro-3-methylphenyl)methyl]-2H-phthalazin-1-one;molecular hydrogen;4-(2-piperazin-1-ylacetyl)piperazine-1-carbaldehyde is CC.Cc1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=CN1CCN(C(=O)CN2CCNCC2)CC1.[H][H].
What is the InChIKey of ethane;4-[(4-fluoro-3-methylphenyl)methyl]-2H-phthalazin-1-one;molecular hydrogen;4-(2-piperazin-1-ylacetyl)piperazine-1-carbaldehyde?
The InChIKey is FJRDVANQYWHVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O.C11H20N4O2.C2H6.H2/c1-10-8-11(6-7-14(10)17)9-15-12-4-2-3-5-13(12)16(20)19-18-15;16-10-14-5-7-15(8-6-14)11(17)9-13-3-1-12-2-4-13;1-2;/h2-8H,9H2,1H3,(H,19,20);10,12H,1-9H2;1-2H3;1H.
What are the key properties of ethane;4-[(4-fluoro-3-methylphenyl)methyl]-2H-phthalazin-1-one;molecular hydrogen;4-(2-piperazin-1-ylacetyl)piperazine-1-carbaldehyde?
ethane;4-[(4-fluoro-3-methylphenyl)methyl]-2H-phthalazin-1-one;molecular hydrogen;4-(2-piperazin-1-ylacetyl)piperazine-1-carbaldehyde has a molecular weight of 540.68 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(4-fluoro-3-methylphenyl)methyl]-2H-phthalazin-1-one;molecular hydrogen;4-(2-piperazin-1-ylacetyl)piperazine-1-carbaldehyde is sourced from PubChem (CID 176582197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).