ethane;4-[[4-fluoro-3-[4-[2-[4-[[1-(2-fluoro-6-methyl-4-phenylbenzoyl)piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C48H55F2N7O4 — CID 176580676

IUPACethane;4-[[4-fluoro-3-[4-[2-[4-[[1-(2-fluoro-6-methyl-4-phenylbenzoyl)piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCC.Cc1cc(-c2ccccc2)cc(F)c1C(=O)N1CCC(CN2CCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)CC2)CC1
InChIInChI=1S/C46H49F2N7O4.C2H6/c1-31-25-35(34-7-3-2-4-8-34)28-40(48)43(31)46(59)54-15-13-32(14-16-54)29-51-17-19-52(20-18-51)30-42(56)53-21-23-55(24-22-53)45(58)38-26-33(11-12-39(38)47)27-41-36-9-5-6-10-37(36)44(57)50-49-41;1-2/h2-12,25-26,28,32H,13-24,27,29-30H2,1H3,(H,50,57);1-2H3
InChIKeyDPYJTQLZTCMBFL-UHFFFAOYSA-N
MW832.01 g/mol
LogP6.25
Rot. Bonds9

About ethane;4-[[4-fluoro-3-[4-[2-[4-[[1-(2-fluoro-6-methyl-4-phenylbenzoyl)piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

ethane;4-[[4-fluoro-3-[4-[2-[4-[[1-(2-fluoro-6-methyl-4-phenylbenzoyl)piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 176580676) has the molecular formula C48H55F2N7O4 and a molecular weight of 832.01 g/mol. Its IUPAC name is ethane;4-[[4-fluoro-3-[4-[2-[4-[[1-(2-fluoro-6-methyl-4-phenylbenzoyl)piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Nameethane;4-[[4-fluoro-3-[4-[2-[4-[[1-(2-fluoro-6-methyl-4-phenylbenzoyl)piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID176580676
Molecular FormulaC48H55F2N7O4
Molecular Weight832.01 g/mol
Exact Mass831.43
IUPAC Nameethane;4-[[4-fluoro-3-[4-[2-[4-[[1-(2-fluoro-6-methyl-4-phenylbenzoyl)piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCC.Cc1cc(-c2ccccc2)cc(F)c1C(=O)N1CCC(CN2CCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)CC2)CC1
InChIInChI=1S/C46H49F2N7O4.C2H6/c1-31-25-35(34-7-3-2-4-8-34)28-40(48)43(31)46(59)54-15-13-32(14-16-54)29-51-17-19-52(20-18-51)30-42(56)53-21-23-55(24-22-53)45(58)38-26-33(11-12-39(38)47)27-41-36-9-5-6-10-37(36)44(57)50-49-41;1-2/h2-12,25-26,28,32H,13-24,27,29-30H2,1H3,(H,50,57);1-2H3
InChIKeyDPYJTQLZTCMBFL-UHFFFAOYSA-N
XLogP6.25
TPSA113.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.01
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethane;4-[[4-fluoro-3-[4-[2-[4-[[1-(2-fluoro-6-methyl-4-phenylbenzoyl)piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one with MolForge

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Related Compounds

4-[[3-[4-[2-[4-[[4-(2-aminopropanoyl)piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 176578646
4-[[3-[4-[2-[4-[1-[2-amino-4-(3-ethylphenyl)-6-fluorobenzoyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 176579922
4-[[4-fluoro-3-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 176580620
tert-butyl 4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 176581489
4-[[3-[4-[2-[4-[[4-[2-cyclohexyl-2-(methylamino)acetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;ethane;propane
CID 176581316
tert-butyl N-[1-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclopropyl]carbamate
CID 177119195
2-amino-N-[5-(3-ethylphenyl)-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]-3-pyridinyl]acetamide
CID 177118826
4-[[3-[4-[2-(3,9-diazaspiro[5.5]undecan-3-yl)acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 176578873
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657
4-[[3-[4-[2-[4-[1-[3-amino-5-(3-methoxyphenyl)pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 176580040
N-cyclopropyl-5-(3-ethylphenyl)-2-methylpyridin-3-amine;4-ethyl-2H-phthalazin-1-one;4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidine-1-carbaldehyde;molecular hydrogen;propane
CID 176581208
4-[[4-fluoro-3-[4-[2-[4-[(2S,4S)-2-methylpiperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 177118998

Frequently Asked Questions

What is the IUPAC name of ethane;4-[[4-fluoro-3-[4-[2-[4-[[1-(2-fluoro-6-methyl-4-phenylbenzoyl)piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of ethane;4-[[4-fluoro-3-[4-[2-[4-[[1-(2-fluoro-6-methyl-4-phenylbenzoyl)piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 176580676) is ethane;4-[[4-fluoro-3-[4-[2-[4-[[1-(2-fluoro-6-methyl-4-phenylbenzoyl)piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for ethane;4-[[4-fluoro-3-[4-[2-[4-[[1-(2-fluoro-6-methyl-4-phenylbenzoyl)piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for ethane;4-[[4-fluoro-3-[4-[2-[4-[[1-(2-fluoro-6-methyl-4-phenylbenzoyl)piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is CC.Cc1cc(-c2ccccc2)cc(F)c1C(=O)N1CCC(CN2CCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)CC2)CC1.
What is the InChIKey of ethane;4-[[4-fluoro-3-[4-[2-[4-[[1-(2-fluoro-6-methyl-4-phenylbenzoyl)piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is DPYJTQLZTCMBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49F2N7O4.C2H6/c1-31-25-35(34-7-3-2-4-8-34)28-40(48)43(31)46(59)54-15-13-32(14-16-54)29-51-17-19-52(20-18-51)30-42(56)53-21-23-55(24-22-53)45(58)38-26-33(11-12-39(38)47)27-41-36-9-5-6-10-37(36)44(57)50-49-41;1-2/h2-12,25-26,28,32H,13-24,27,29-30H2,1H3,(H,50,57);1-2H3.
What are the key properties of ethane;4-[[4-fluoro-3-[4-[2-[4-[[1-(2-fluoro-6-methyl-4-phenylbenzoyl)piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
ethane;4-[[4-fluoro-3-[4-[2-[4-[[1-(2-fluoro-6-methyl-4-phenylbenzoyl)piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 832.01 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[[4-fluoro-3-[4-[2-[4-[[1-(2-fluoro-6-methyl-4-phenylbenzoyl)piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 176580676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).