1-[4-(4-benzyl-6,7-dichlorophthalazin-1-yl)piperazin-1-yl]prop-2-en-1-one;1-benzyl-6,7-dichloro-4-piperidin-1-ylphthalazine;methane;1,4,6,7-tetrachlorophthalazine

C53H53Cl8N9O — CID 158156310

IUPAC1-[4-(4-benzyl-6,7-dichlorophthalazin-1-yl)piperazin-1-yl]prop-2-en-1-one;1-benzyl-6,7-dichloro-4-piperidin-1-ylphthalazine;methane;1,4,6,7-tetrachlorophthalazine
SMILESC.C.C.C=CC(=O)N1CCN(c2nnc(Cc3ccccc3)c3cc(Cl)c(Cl)cc23)CC1.Clc1cc2c(Cc3ccccc3)nnc(N3CCCCC3)c2cc1Cl.Clc1cc2c(Cl)nnc(Cl)c2cc1Cl
InChIInChI=1S/C22H20Cl2N4O.C20H19Cl2N3.C8H2Cl4N2.3CH4/c1-2-21(29)27-8-10-28(11-9-27)22-17-14-19(24)18(23)13-16(17)20(25-26-22)12-15-6-4-3-5-7-15;21-17-12-15-16(13-18(17)22)20(25-9-5-2-6-10-25)24-23-19(15)11-14-7-3-1-4-8-14;9-5-1-3-4(2-6(5)10)8(12)14-13-7(3)11;;;/h2-7,13-14H,1,8-12H2;1,3-4,7-8,12-13H,2,5-6,9-11H2;1-2H;3*1H4
InChIKeyFVSRLVOKQFXAFM-UHFFFAOYSA-N
MW1115.69 g/mol
LogP16.03
Rot. Bonds7

About 1-[4-(4-benzyl-6,7-dichlorophthalazin-1-yl)piperazin-1-yl]prop-2-en-1-one;1-benzyl-6,7-dichloro-4-piperidin-1-ylphthalazine;methane;1,4,6,7-tetrachlorophthalazine

1-[4-(4-benzyl-6,7-dichlorophthalazin-1-yl)piperazin-1-yl]prop-2-en-1-one;1-benzyl-6,7-dichloro-4-piperidin-1-ylphthalazine;methane;1,4,6,7-tetrachlorophthalazine (PubChem CID 158156310) has the molecular formula C53H53Cl8N9O and a molecular weight of 1115.69 g/mol. Its IUPAC name is 1-[4-(4-benzyl-6,7-dichlorophthalazin-1-yl)piperazin-1-yl]prop-2-en-1-one;1-benzyl-6,7-dichloro-4-piperidin-1-ylphthalazine;methane;1,4,6,7-tetrachlorophthalazine.

Molecular Properties

Compound Name1-[4-(4-benzyl-6,7-dichlorophthalazin-1-yl)piperazin-1-yl]prop-2-en-1-one;1-benzyl-6,7-dichloro-4-piperidin-1-ylphthalazine;methane;1,4,6,7-tetrachlorophthalazine
PubChem CID158156310
Molecular FormulaC53H53Cl8N9O
Molecular Weight1115.69 g/mol
Exact Mass1111.19
IUPAC Name1-[4-(4-benzyl-6,7-dichlorophthalazin-1-yl)piperazin-1-yl]prop-2-en-1-one;1-benzyl-6,7-dichloro-4-piperidin-1-ylphthalazine;methane;1,4,6,7-tetrachlorophthalazine
SMILESC.C.C.C=CC(=O)N1CCN(c2nnc(Cc3ccccc3)c3cc(Cl)c(Cl)cc23)CC1.Clc1cc2c(Cc3ccccc3)nnc(N3CCCCC3)c2cc1Cl.Clc1cc2c(Cl)nnc(Cl)c2cc1Cl
InChIInChI=1S/C22H20Cl2N4O.C20H19Cl2N3.C8H2Cl4N2.3CH4/c1-2-21(29)27-8-10-28(11-9-27)22-17-14-19(24)18(23)13-16(17)20(25-26-22)12-15-6-4-3-5-7-15;21-17-12-15-16(13-18(17)22)20(25-9-5-2-6-10-25)24-23-19(15)11-14-7-3-1-4-8-14;9-5-1-3-4(2-6(5)10)8(12)14-13-7(3)11;;;/h2-7,13-14H,1,8-12H2;1,3-4,7-8,12-13H,2,5-6,9-11H2;1-2H;3*1H4
InChIKeyFVSRLVOKQFXAFM-UHFFFAOYSA-N
XLogP16.03
TPSA104.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001115.69
LogP ≤ 516.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[4-(4-benzyl-6,7-dichlorophthalazin-1-yl)piperazin-1-yl]prop-2-en-1-one;1-benzyl-6,7-dichloro-4-piperidin-1-ylphthalazine;methane;1,4,6,7-tetrachlorophthalazine with MolForge

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Related Compounds

1-[4-[4-benzyl-7-chloro-6-(5-methyl-1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
CID 164784535
1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-4-benzyl-6-chlorophthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
CID 142388417
1-benzyl-6,7-dichloro-4-piperazin-1-ylphthalazine
CID 135165515
1-[4-(1-chloro-10-fluoro-[1]benzofuro[3,2-g]phthalazin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 142482387
4-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]benzoic acid
CID 25066931
1-piperidin-1-yl-4-(pyridin-4-ylmethyl)phthalazine
CID 20875743
1-[4-(6-chloro-7-piperidin-1-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 118018882
furan-2-yl-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]methanone
CID 20875746
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-piperidin-1-ylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137082454
1-[4-[7-chloro-4-(2-ethylphenyl)-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
CID 137297879
(2-chlorophenyl)-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]methanone
CID 6407348
1-benzyl-4-[4-(3,5-difluoro-2-pyridinyl)piperazin-1-yl]phthalazine
CID 25065067

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzyl-6,7-dichlorophthalazin-1-yl)piperazin-1-yl]prop-2-en-1-one;1-benzyl-6,7-dichloro-4-piperidin-1-ylphthalazine;methane;1,4,6,7-tetrachlorophthalazine?
The IUPAC name of 1-[4-(4-benzyl-6,7-dichlorophthalazin-1-yl)piperazin-1-yl]prop-2-en-1-one;1-benzyl-6,7-dichloro-4-piperidin-1-ylphthalazine;methane;1,4,6,7-tetrachlorophthalazine (CID 158156310) is 1-[4-(4-benzyl-6,7-dichlorophthalazin-1-yl)piperazin-1-yl]prop-2-en-1-one;1-benzyl-6,7-dichloro-4-piperidin-1-ylphthalazine;methane;1,4,6,7-tetrachlorophthalazine.
What is the SMILES notation for 1-[4-(4-benzyl-6,7-dichlorophthalazin-1-yl)piperazin-1-yl]prop-2-en-1-one;1-benzyl-6,7-dichloro-4-piperidin-1-ylphthalazine;methane;1,4,6,7-tetrachlorophthalazine?
The canonical SMILES for 1-[4-(4-benzyl-6,7-dichlorophthalazin-1-yl)piperazin-1-yl]prop-2-en-1-one;1-benzyl-6,7-dichloro-4-piperidin-1-ylphthalazine;methane;1,4,6,7-tetrachlorophthalazine is C.C.C.C=CC(=O)N1CCN(c2nnc(Cc3ccccc3)c3cc(Cl)c(Cl)cc23)CC1.Clc1cc2c(Cc3ccccc3)nnc(N3CCCCC3)c2cc1Cl.Clc1cc2c(Cl)nnc(Cl)c2cc1Cl.
What is the InChIKey of 1-[4-(4-benzyl-6,7-dichlorophthalazin-1-yl)piperazin-1-yl]prop-2-en-1-one;1-benzyl-6,7-dichloro-4-piperidin-1-ylphthalazine;methane;1,4,6,7-tetrachlorophthalazine?
The InChIKey is FVSRLVOKQFXAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O.C20H19Cl2N3.C8H2Cl4N2.3CH4/c1-2-21(29)27-8-10-28(11-9-27)22-17-14-19(24)18(23)13-16(17)20(25-26-22)12-15-6-4-3-5-7-15;21-17-12-15-16(13-18(17)22)20(25-9-5-2-6-10-25)24-23-19(15)11-14-7-3-1-4-8-14;9-5-1-3-4(2-6(5)10)8(12)14-13-7(3)11;;;/h2-7,13-14H,1,8-12H2;1,3-4,7-8,12-13H,2,5-6,9-11H2;1-2H;3*1H4.
What are the key properties of 1-[4-(4-benzyl-6,7-dichlorophthalazin-1-yl)piperazin-1-yl]prop-2-en-1-one;1-benzyl-6,7-dichloro-4-piperidin-1-ylphthalazine;methane;1,4,6,7-tetrachlorophthalazine?
1-[4-(4-benzyl-6,7-dichlorophthalazin-1-yl)piperazin-1-yl]prop-2-en-1-one;1-benzyl-6,7-dichloro-4-piperidin-1-ylphthalazine;methane;1,4,6,7-tetrachlorophthalazine has a molecular weight of 1115.69 g/mol, XLogP of 16.03, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzyl-6,7-dichlorophthalazin-1-yl)piperazin-1-yl]prop-2-en-1-one;1-benzyl-6,7-dichloro-4-piperidin-1-ylphthalazine;methane;1,4,6,7-tetrachlorophthalazine is sourced from PubChem (CID 158156310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).