1-[4-[4-(2-fluoro-6-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[4-(5-methyl-1H-indazol-4-yl)-1H-indazol-7-yl]piperazin-1-yl]prop-2-en-1-one

C41H41FN8O3 — CID 161352102

IUPAC1-[4-[4-(2-fluoro-6-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[4-(5-methyl-1H-indazol-4-yl)-1H-indazol-7-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ccc(-c3c(C)ccc4[nH]ncc34)c3cn[nH]c23)CC1.C=CC(=O)N1CCN(c2ccc(-c3c(O)cccc3F)cc2)CC1
InChIInChI=1S/C22H22N6O.C19H19FN2O2/c1-3-20(29)28-10-8-27(9-11-28)19-7-5-15(16-12-24-26-22(16)19)21-14(2)4-6-18-17(21)13-23-25-18;1-2-18(24)22-12-10-21(11-13-22)15-8-6-14(7-9-15)19-16(20)4-3-5-17(19)23/h3-7,12-13H,1,8-11H2,2H3,(H,23,25)(H,24,26);2-9,23H,1,10-13H2
InChIKeyVOBCPIYTDXRQDX-UHFFFAOYSA-N
MW712.83 g/mol
LogP6.28
Rot. Bonds6

About 1-[4-[4-(2-fluoro-6-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[4-(5-methyl-1H-indazol-4-yl)-1H-indazol-7-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[4-(2-fluoro-6-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[4-(5-methyl-1H-indazol-4-yl)-1H-indazol-7-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 161352102) has the molecular formula C41H41FN8O3 and a molecular weight of 712.83 g/mol. Its IUPAC name is 1-[4-[4-(2-fluoro-6-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[4-(5-methyl-1H-indazol-4-yl)-1H-indazol-7-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-(2-fluoro-6-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[4-(5-methyl-1H-indazol-4-yl)-1H-indazol-7-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID161352102
Molecular FormulaC41H41FN8O3
Molecular Weight712.83 g/mol
Exact Mass712.33
IUPAC Name1-[4-[4-(2-fluoro-6-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[4-(5-methyl-1H-indazol-4-yl)-1H-indazol-7-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ccc(-c3c(C)ccc4[nH]ncc34)c3cn[nH]c23)CC1.C=CC(=O)N1CCN(c2ccc(-c3c(O)cccc3F)cc2)CC1
InChIInChI=1S/C22H22N6O.C19H19FN2O2/c1-3-20(29)28-10-8-27(9-11-28)19-7-5-15(16-12-24-26-22(16)19)21-14(2)4-6-18-17(21)13-23-25-18;1-2-18(24)22-12-10-21(11-13-22)15-8-6-14(7-9-15)19-16(20)4-3-5-17(19)23/h3-7,12-13H,1,8-11H2,2H3,(H,23,25)(H,24,26);2-9,23H,1,10-13H2
InChIKeyVOBCPIYTDXRQDX-UHFFFAOYSA-N
XLogP6.28
TPSA124.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.83
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[4-(2-fluoro-6-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[4-(5-methyl-1H-indazol-4-yl)-1H-indazol-7-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-fluoro-6-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[4-(5-methyl-1H-indazol-4-yl)-1H-indazol-7-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-(2-fluoro-6-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[4-(5-methyl-1H-indazol-4-yl)-1H-indazol-7-yl]piperazin-1-yl]prop-2-en-1-one (CID 161352102) is 1-[4-[4-(2-fluoro-6-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[4-(5-methyl-1H-indazol-4-yl)-1H-indazol-7-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-(2-fluoro-6-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[4-(5-methyl-1H-indazol-4-yl)-1H-indazol-7-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-(2-fluoro-6-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[4-(5-methyl-1H-indazol-4-yl)-1H-indazol-7-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ccc(-c3c(C)ccc4[nH]ncc34)c3cn[nH]c23)CC1.C=CC(=O)N1CCN(c2ccc(-c3c(O)cccc3F)cc2)CC1.
What is the InChIKey of 1-[4-[4-(2-fluoro-6-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[4-(5-methyl-1H-indazol-4-yl)-1H-indazol-7-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is VOBCPIYTDXRQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O.C19H19FN2O2/c1-3-20(29)28-10-8-27(9-11-28)19-7-5-15(16-12-24-26-22(16)19)21-14(2)4-6-18-17(21)13-23-25-18;1-2-18(24)22-12-10-21(11-13-22)15-8-6-14(7-9-15)19-16(20)4-3-5-17(19)23/h3-7,12-13H,1,8-11H2,2H3,(H,23,25)(H,24,26);2-9,23H,1,10-13H2.
What are the key properties of 1-[4-[4-(2-fluoro-6-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[4-(5-methyl-1H-indazol-4-yl)-1H-indazol-7-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[4-(2-fluoro-6-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[4-(5-methyl-1H-indazol-4-yl)-1H-indazol-7-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 712.83 g/mol, XLogP of 6.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-fluoro-6-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[4-(5-methyl-1H-indazol-4-yl)-1H-indazol-7-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 161352102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).