(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

C42H54FN7O5 — CID 177118617

IUPAC(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
SMILESN[C@@H](C(=O)NC12CCC(CN3CCC(C(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)CC3)(CC1)OC2)C1CCCCC1
InChIInChI=1S/C42H54FN7O5/c43-34-11-10-28(25-35-31-8-4-5-9-32(31)37(51)47-46-35)24-33(34)40(54)50-22-20-49(21-23-50)39(53)30-12-18-48(19-13-30)26-42-16-14-41(15-17-42,27-55-42)45-38(52)36(44)29-6-2-1-3-7-29/h4-5,8-11,24,29-30,36H,1-3,6-7,12-23,25-27,44H2,(H,45,52)(H,47,51)/t36-,41?,42?/m1/s1
InChIKeyYTSHADNFVQCHNW-FTUMDIONSA-N
MW755.94 g/mol
LogP3.76
Rot. Bonds9

About (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

(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 (PubChem CID 177118617) has the molecular formula C42H54FN7O5 and a molecular weight of 755.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177118617
Molecular FormulaC42H54FN7O5
Molecular Weight755.94 g/mol
Exact Mass755.42
IUPAC Name(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
SMILESN[C@@H](C(=O)NC12CCC(CN3CCC(C(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)CC3)(CC1)OC2)C1CCCCC1
InChIInChI=1S/C42H54FN7O5/c43-34-11-10-28(25-35-31-8-4-5-9-32(31)37(51)47-46-35)24-33(34)40(54)50-22-20-49(21-23-50)39(53)30-12-18-48(19-13-30)26-42-16-14-41(15-17-42,27-55-42)45-38(52)36(44)29-6-2-1-3-7-29/h4-5,8-11,24,29-30,36H,1-3,6-7,12-23,25-27,44H2,(H,45,52)(H,47,51)/t36-,41?,42?/m1/s1
InChIKeyYTSHADNFVQCHNW-FTUMDIONSA-N
XLogP3.76
TPSA153.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500755.94
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
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
3-[1-(cyclobutene-1-carbonyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-2-[[1-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]-2-oxoethyl]-2-fluorobenzamide
CID 176579175
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
N-[(1R)-1-cyclohexyl-2-[4-[[4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[(3S)-piperidin-3-yl]benzamide
CID 176579027
1-cyclopropyl-2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepan-1-yl]ethane-1,2-dione
CID 57344118
4-[[3-[4-(2-cyclopentylsulfanyl-2-methylpropanoyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 56651314
2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoacetamide
CID 167751548
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-cyclobutylsulfonylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 167984981
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N[C@@H](C(=O)NC12CCC(CN3CCC(C(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)CC3)(CC1)OC2)C1CCCCC1.
What is the InChIKey of (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?
The InChIKey is YTSHADNFVQCHNW-FTUMDIONSA-N. The full InChI is InChI=1S/C42H54FN7O5/c43-34-11-10-28(25-35-31-8-4-5-9-32(31)37(51)47-46-35)24-33(34)40(54)50-22-20-49(21-23-50)39(53)30-12-18-48(19-13-30)26-42-16-14-41(15-17-42,27-55-42)45-38(52)36(44)29-6-2-1-3-7-29/h4-5,8-11,24,29-30,36H,1-3,6-7,12-23,25-27,44H2,(H,45,52)(H,47,51)/t36-,41?,42?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 755.94 g/mol, XLogP of 3.76, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177118617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).