(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

C43H56FN7O5 — CID 177118762

IUPAC(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
SMILESN[C@@H](C(=O)NC12CCC(CC3CCN(CC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)CC3)(CC1)OC2)C1CCCCC1
InChIInChI=1S/C43H56FN7O5/c44-35-11-10-30(25-36-32-8-4-5-9-33(32)39(53)48-47-36)24-34(35)41(55)51-22-20-50(21-23-51)37(52)27-49-18-12-29(13-19-49)26-43-16-14-42(15-17-43,28-56-43)46-40(54)38(45)31-6-2-1-3-7-31/h4-5,8-11,24,29,31,38H,1-3,6-7,12-23,25-28,45H2,(H,46,54)(H,48,53)/t38-,42?,43?/m1/s1
InChIKeySLSCMFRBVMDPPD-SDABPFAVSA-N
MW769.96 g/mol
LogP4.15
Rot. Bonds10

About (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

(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 (PubChem CID 177118762) has the molecular formula C43H56FN7O5 and a molecular weight of 769.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177118762
Molecular FormulaC43H56FN7O5
Molecular Weight769.96 g/mol
Exact Mass769.43
IUPAC Name(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
SMILESN[C@@H](C(=O)NC12CCC(CC3CCN(CC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)CC3)(CC1)OC2)C1CCCCC1
InChIInChI=1S/C43H56FN7O5/c44-35-11-10-30(25-36-32-8-4-5-9-33(32)39(53)48-47-36)24-34(35)41(55)51-22-20-50(21-23-51)37(52)27-49-18-12-29(13-19-49)26-43-16-14-42(15-17-43,28-56-43)46-40(54)38(45)31-6-2-1-3-7-31/h4-5,8-11,24,29,31,38H,1-3,6-7,12-23,25-28,45H2,(H,46,54)(H,48,53)/t38-,42?,43?/m1/s1
InChIKeySLSCMFRBVMDPPD-SDABPFAVSA-N
XLogP4.15
TPSA153.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500769.96
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
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
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
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-[4-[[4-(2-aminopropanoyl)piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 176578646
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-[[4-fluoro-3-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 176580620
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
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N[C@@H](C(=O)NC12CCC(CC3CCN(CC(=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-[[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?
The InChIKey is SLSCMFRBVMDPPD-SDABPFAVSA-N. The full InChI is InChI=1S/C43H56FN7O5/c44-35-11-10-30(25-36-32-8-4-5-9-33(32)39(53)48-47-36)24-34(35)41(55)51-22-20-50(21-23-51)37(52)27-49-18-12-29(13-19-49)26-43-16-14-42(15-17-43,28-56-43)46-40(54)38(45)31-6-2-1-3-7-31/h4-5,8-11,24,29,31,38H,1-3,6-7,12-23,25-28,45H2,(H,46,54)(H,48,53)/t38-,42?,43?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 769.96 g/mol, XLogP of 4.15, 10 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-[[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 is sourced from PubChem (CID 177118762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).