2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide

C36H38FN7O7 — CID 177160022

IUPAC2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide
SMILESCCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c2nc(-c3ccnc(OC)c3)oc2n1CC(=O)NC12CCC(F)(CC1)CC2
InChIInChI=1S/C36H38FN7O7/c1-3-23-29(42-14-16-43(17-15-42)33(48)27-24(45)5-4-22-31(27)50-20-39-22)30(47)28-34(51-32(40-28)21-6-13-38-26(18-21)49-2)44(23)19-25(46)41-36-10-7-35(37,8-11-36)9-12-36/h4-6,13,18,20,45H,3,7-12,14-17,19H2,1-2H3,(H,41,46)
InChIKeySCTLTQWMDNGGPV-UHFFFAOYSA-N
MW699.74 g/mol
LogP4.36
Rot. Bonds8

About 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide

2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide (PubChem CID 177160022) has the molecular formula C36H38FN7O7 and a molecular weight of 699.74 g/mol. Its IUPAC name is 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide.

Molecular Properties

Compound Name2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide
PubChem CID177160022
Molecular FormulaC36H38FN7O7
Molecular Weight699.74 g/mol
Exact Mass699.28
IUPAC Name2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide
SMILESCCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c2nc(-c3ccnc(OC)c3)oc2n1CC(=O)NC12CCC(F)(CC1)CC2
InChIInChI=1S/C36H38FN7O7/c1-3-23-29(42-14-16-43(17-15-42)33(48)27-24(45)5-4-22-31(27)50-20-39-22)30(47)28-34(51-32(40-28)21-6-13-38-26(18-21)49-2)44(23)19-25(46)41-36-10-7-35(37,8-11-36)9-12-36/h4-6,13,18,20,45H,3,7-12,14-17,19H2,1-2H3,(H,41,46)
InChIKeySCTLTQWMDNGGPV-UHFFFAOYSA-N
XLogP4.36
TPSA169.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.74
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide with MolForge

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Related Compounds

2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[(3R)-1-(trifluoromethyl)-3-tricyclo[3.1.0.02,6]hexanyl]acetamide
CID 177160232
2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]thiazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide
CID 177160273
2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[[4-(trifluoromethyl)cuban-1-yl]methyl]acetamide
CID 177160140
N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
CID 176509698
2-[5-ethyl-6-[4-[2-methoxy-4-oxo-5-(oxolan-3-yl)-1H-pyridine-3-carbonyl]piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide
CID 176509653
2-[2-(dimethylamino)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide
CID 177160128
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-2H-indazole-4-carbonyl)piperazin-1-yl]-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
CID 175680327
N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3,3-dimethylpiperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
CID 176804035
N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-2-pyridin-4-yltriazolo[4,5-b]pyridin-4-yl]acetamide
CID 176509707
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethoxy)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 177160104
2-[2-(1-azaspiro[3.3]heptan-1-yl)-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 175680355
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,3-difluoropyrrolidin-1-yl)-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
CID 172629637

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide?
The IUPAC name of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide (CID 177160022) is 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide.
What is the SMILES notation for 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide?
The canonical SMILES for 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide is CCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c2nc(-c3ccnc(OC)c3)oc2n1CC(=O)NC12CCC(F)(CC1)CC2.
What is the InChIKey of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide?
The InChIKey is SCTLTQWMDNGGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN7O7/c1-3-23-29(42-14-16-43(17-15-42)33(48)27-24(45)5-4-22-31(27)50-20-39-22)30(47)28-34(51-32(40-28)21-6-13-38-26(18-21)49-2)44(23)19-25(46)41-36-10-7-35(37,8-11-36)9-12-36/h4-6,13,18,20,45H,3,7-12,14-17,19H2,1-2H3,(H,41,46).
What are the key properties of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide?
2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide has a molecular weight of 699.74 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetamide is sourced from PubChem (CID 177160022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).