(Z)-1-[4-[7-chloro-4-[5-[3-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-3-pyridinyl]-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]-3-[3-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]-2,4-dimethylphenyl]prop-2-en-1-one

C85H68Cl3F3N14O6 — CID 135183222

IUPAC(Z)-1-[4-[7-chloro-4-[5-[3-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-3-pyridinyl]-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]-3-[3-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]-2,4-dimethylphenyl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nnc(-c3c(C)ccc(/C=C\C(=O)N4CCN(c5nnc(-c6cc(C=CC(=O)N7CCN(c8nnc(-c9cccc%10[nH]ccc9%10)c9cc(-c%10c(O)cccc%10F)c(Cl)cc89)CC7)cnc6C)c6cc(-c7c(O)cccc7F)c(Cl)cc56)CC4)c3C)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C85H68Cl3F3N14O6/c1-5-73(109)100-26-32-103(33-27-100)85-59-44-65(88)62(79-68(91)13-9-17-72(79)108)41-56(59)82(96-99-85)76-46(2)18-20-50(47(76)3)21-23-75(111)102-30-36-105(37-31-102)84-58-43-64(87)61(78-67(90)12-8-16-71(78)107)40-55(58)81(95-98-84)53-38-49(45-93-48(53)4)19-22-74(110)101-28-34-104(35-29-101)83-57-42-63(86)60(77-66(89)11-7-15-70(77)106)39-54(57)80(94-97-83)52-10-6-14-69-51(52)24-25-92-69/h5-25,38-45,92,106-108H,1,26-37H2,2-4H3/b22-19?,23-21-
InChIKeyVTJNNLGVBJRGEP-DFTCYZLYSA-N
MW1544.92 g/mol
LogP16.37
Rot. Bonds14

About (Z)-1-[4-[7-chloro-4-[5-[3-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-3-pyridinyl]-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]-3-[3-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]-2,4-dimethylphenyl]prop-2-en-1-one

(Z)-1-[4-[7-chloro-4-[5-[3-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-3-pyridinyl]-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]-3-[3-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]-2,4-dimethylphenyl]prop-2-en-1-one (PubChem CID 135183222) has the molecular formula C85H68Cl3F3N14O6 and a molecular weight of 1544.92 g/mol. Its IUPAC name is (Z)-1-[4-[7-chloro-4-[5-[3-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-3-pyridinyl]-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]-3-[3-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]-2,4-dimethylphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[4-[7-chloro-4-[5-[3-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-3-pyridinyl]-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]-3-[3-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]-2,4-dimethylphenyl]prop-2-en-1-one
PubChem CID135183222
Molecular FormulaC85H68Cl3F3N14O6
Molecular Weight1544.92 g/mol
Exact Mass1542.45
IUPAC Name(Z)-1-[4-[7-chloro-4-[5-[3-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-3-pyridinyl]-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]-3-[3-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]-2,4-dimethylphenyl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nnc(-c3c(C)ccc(/C=C\C(=O)N4CCN(c5nnc(-c6cc(C=CC(=O)N7CCN(c8nnc(-c9cccc%10[nH]ccc9%10)c9cc(-c%10c(O)cccc%10F)c(Cl)cc89)CC7)cnc6C)c6cc(-c7c(O)cccc7F)c(Cl)cc56)CC4)c3C)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C85H68Cl3F3N14O6/c1-5-73(109)100-26-32-103(33-27-100)85-59-44-65(88)62(79-68(91)13-9-17-72(79)108)41-56(59)82(96-99-85)76-46(2)18-20-50(47(76)3)21-23-75(111)102-30-36-105(37-31-102)84-58-43-64(87)61(78-67(90)12-8-16-71(78)107)40-55(58)81(95-98-84)53-38-49(45-93-48(53)4)19-22-74(110)101-28-34-104(35-29-101)83-57-42-63(86)60(77-66(89)11-7-15-70(77)106)39-54(57)80(94-97-83)52-10-6-14-69-51(52)24-25-92-69/h5-25,38-45,92,106-108H,1,26-37H2,2-4H3/b22-19?,23-21-
InChIKeyVTJNNLGVBJRGEP-DFTCYZLYSA-N
XLogP16.37
TPSA237.36 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001544.92
LogP ≤ 516.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (Z)-1-[4-[7-chloro-4-[5-[3-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-3-pyridinyl]-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]-3-[3-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]-2,4-dimethylphenyl]prop-2-en-1-one 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 (Z)-1-[4-[7-chloro-4-[5-[3-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-3-pyridinyl]-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]-3-[3-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]-2,4-dimethylphenyl]prop-2-en-1-one?
The IUPAC name of (Z)-1-[4-[7-chloro-4-[5-[3-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-3-pyridinyl]-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]-3-[3-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]-2,4-dimethylphenyl]prop-2-en-1-one (CID 135183222) is (Z)-1-[4-[7-chloro-4-[5-[3-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-3-pyridinyl]-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]-3-[3-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]-2,4-dimethylphenyl]prop-2-en-1-one.
What is the SMILES notation for (Z)-1-[4-[7-chloro-4-[5-[3-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-3-pyridinyl]-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]-3-[3-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]-2,4-dimethylphenyl]prop-2-en-1-one?
The canonical SMILES for (Z)-1-[4-[7-chloro-4-[5-[3-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-3-pyridinyl]-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]-3-[3-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]-2,4-dimethylphenyl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nnc(-c3c(C)ccc(/C=C\C(=O)N4CCN(c5nnc(-c6cc(C=CC(=O)N7CCN(c8nnc(-c9cccc%10[nH]ccc9%10)c9cc(-c%10c(O)cccc%10F)c(Cl)cc89)CC7)cnc6C)c6cc(-c7c(O)cccc7F)c(Cl)cc56)CC4)c3C)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1.
What is the InChIKey of (Z)-1-[4-[7-chloro-4-[5-[3-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-3-pyridinyl]-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]-3-[3-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]-2,4-dimethylphenyl]prop-2-en-1-one?
The InChIKey is VTJNNLGVBJRGEP-DFTCYZLYSA-N. The full InChI is InChI=1S/C85H68Cl3F3N14O6/c1-5-73(109)100-26-32-103(33-27-100)85-59-44-65(88)62(79-68(91)13-9-17-72(79)108)41-56(59)82(96-99-85)76-46(2)18-20-50(47(76)3)21-23-75(111)102-30-36-105(37-31-102)84-58-43-64(87)61(78-67(90)12-8-16-71(78)107)40-55(58)81(95-98-84)53-38-49(45-93-48(53)4)19-22-74(110)101-28-34-104(35-29-101)83-57-42-63(86)60(77-66(89)11-7-15-70(77)106)39-54(57)80(94-97-83)52-10-6-14-69-51(52)24-25-92-69/h5-25,38-45,92,106-108H,1,26-37H2,2-4H3/b22-19?,23-21-.
What are the key properties of (Z)-1-[4-[7-chloro-4-[5-[3-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-3-pyridinyl]-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]-3-[3-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]-2,4-dimethylphenyl]prop-2-en-1-one?
(Z)-1-[4-[7-chloro-4-[5-[3-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-3-pyridinyl]-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]-3-[3-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]-2,4-dimethylphenyl]prop-2-en-1-one has a molecular weight of 1544.92 g/mol, XLogP of 16.37, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-[7-chloro-4-[5-[3-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-3-pyridinyl]-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]-3-[3-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]-2,4-dimethylphenyl]prop-2-en-1-one is sourced from PubChem (CID 135183222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).