4-[[3-[4-[2-[2-[(2R)-2-amino-2-cyclohexylacetyl]-2,8-diazaspiro[5.5]undecan-8-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C39H50FN7O4 — CID 176582280

IUPAC4-[[3-[4-[2-[2-[(2R)-2-amino-2-cyclohexylacetyl]-2,8-diazaspiro[5.5]undecan-8-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESN[C@@H](C(=O)N1CCCC2(CCCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C2)C1)C1CCCCC1
InChIInChI=1S/C39H50FN7O4/c40-32-13-12-27(23-33-29-10-4-5-11-30(29)36(49)43-42-33)22-31(32)37(50)46-20-18-45(19-21-46)34(48)24-44-16-6-14-39(25-44)15-7-17-47(26-39)38(51)35(41)28-8-2-1-3-9-28/h4-5,10-13,22,28,35H,1-3,6-9,14-21,23-26,41H2,(H,43,49)/t35-,39?/m1/s1
InChIKeyKBEVNRAEKOJXGE-QQKHLPPFSA-N
MW699.87 g/mol
LogP3.55
Rot. Bonds7

About 4-[[3-[4-[2-[2-[(2R)-2-amino-2-cyclohexylacetyl]-2,8-diazaspiro[5.5]undecan-8-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-[4-[2-[2-[(2R)-2-amino-2-cyclohexylacetyl]-2,8-diazaspiro[5.5]undecan-8-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 176582280) has the molecular formula C39H50FN7O4 and a molecular weight of 699.87 g/mol. Its IUPAC name is 4-[[3-[4-[2-[2-[(2R)-2-amino-2-cyclohexylacetyl]-2,8-diazaspiro[5.5]undecan-8-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[4-[2-[2-[(2R)-2-amino-2-cyclohexylacetyl]-2,8-diazaspiro[5.5]undecan-8-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID176582280
Molecular FormulaC39H50FN7O4
Molecular Weight699.87 g/mol
Exact Mass699.39
IUPAC Name4-[[3-[4-[2-[2-[(2R)-2-amino-2-cyclohexylacetyl]-2,8-diazaspiro[5.5]undecan-8-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESN[C@@H](C(=O)N1CCCC2(CCCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C2)C1)C1CCCCC1
InChIInChI=1S/C39H50FN7O4/c40-32-13-12-27(23-33-29-10-4-5-11-30(29)36(49)43-42-33)22-31(32)37(50)46-20-18-45(19-21-46)34(48)24-44-16-6-14-39(25-44)15-7-17-47(26-39)38(51)35(41)28-8-2-1-3-9-28/h4-5,10-13,22,28,35H,1-3,6-9,14-21,23-26,41H2,(H,43,49)/t35-,39?/m1/s1
InChIKeyKBEVNRAEKOJXGE-QQKHLPPFSA-N
XLogP3.55
TPSA135.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.87
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[3-[4-[2-[2-[(2R)-2-amino-2-cyclohexylacetyl]-2,8-diazaspiro[5.5]undecan-8-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one with MolForge

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Related Compounds

4-[[3-[4-[2-[4-[3-[1-[(2R)-2-amino-2-cyclohexylacetyl]piperidin-4-yl]oxetan-3-yl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 177119126
(2R)-2-amino-2-cyclohexyl-N-[1-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetamide
CID 177118762
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
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-[[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-[[4-fluoro-3-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 176580620
N-[1-cyclohexyl-2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
CID 176582129
(2R)-2-amino-2-cyclohexyl-N-[1-[[4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetamide
CID 177118617
3-[1-(bicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-yl]-N-[(1R)-1-cyclohexyl-2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-fluorobenzamide
CID 176582152
tert-butyl N-[1-cyclohexyl-2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]carbamate;molecular hydrogen
CID 176578712
benzyl N-[(1R)-1-cyclohexyl-2-[(2S,6S)-4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]-2-oxoethyl]carbamate
CID 177118579
benzyl N-[(1R)-1-cyclohexyl-2-[(2R,6S)-4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]-2-oxoethyl]carbamate
CID 177119102

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[2-[2-[(2R)-2-amino-2-cyclohexylacetyl]-2,8-diazaspiro[5.5]undecan-8-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[4-[2-[2-[(2R)-2-amino-2-cyclohexylacetyl]-2,8-diazaspiro[5.5]undecan-8-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 176582280) is 4-[[3-[4-[2-[2-[(2R)-2-amino-2-cyclohexylacetyl]-2,8-diazaspiro[5.5]undecan-8-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[4-[2-[2-[(2R)-2-amino-2-cyclohexylacetyl]-2,8-diazaspiro[5.5]undecan-8-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[4-[2-[2-[(2R)-2-amino-2-cyclohexylacetyl]-2,8-diazaspiro[5.5]undecan-8-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is N[C@@H](C(=O)N1CCCC2(CCCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C2)C1)C1CCCCC1.
What is the InChIKey of 4-[[3-[4-[2-[2-[(2R)-2-amino-2-cyclohexylacetyl]-2,8-diazaspiro[5.5]undecan-8-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is KBEVNRAEKOJXGE-QQKHLPPFSA-N. The full InChI is InChI=1S/C39H50FN7O4/c40-32-13-12-27(23-33-29-10-4-5-11-30(29)36(49)43-42-33)22-31(32)37(50)46-20-18-45(19-21-46)34(48)24-44-16-6-14-39(25-44)15-7-17-47(26-39)38(51)35(41)28-8-2-1-3-9-28/h4-5,10-13,22,28,35H,1-3,6-9,14-21,23-26,41H2,(H,43,49)/t35-,39?/m1/s1.
What are the key properties of 4-[[3-[4-[2-[2-[(2R)-2-amino-2-cyclohexylacetyl]-2,8-diazaspiro[5.5]undecan-8-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-[4-[2-[2-[(2R)-2-amino-2-cyclohexylacetyl]-2,8-diazaspiro[5.5]undecan-8-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 699.87 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-[2-[2-[(2R)-2-amino-2-cyclohexylacetyl]-2,8-diazaspiro[5.5]undecan-8-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 176582280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).