methyl 4-[2-[[5-cyclopropyl-3-fluoro-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]-7-oxo-2,6-diazaspiro[3.4]octan-6-yl]benzoate

C33H34F2N2O4 — CID 170049857

IUPACmethyl 4-[2-[[5-cyclopropyl-3-fluoro-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]-7-oxo-2,6-diazaspiro[3.4]octan-6-yl]benzoate
SMILESCOC(=O)c1ccc(N2CC3(CC2=O)CN(Cc2cc(C4CC4)c(-c4ccc(F)cc4)c(F)c2OC(C)C)C3)cc1
InChIInChI=1S/C33H34F2N2O4/c1-20(2)41-31-24(14-27(21-4-5-21)29(30(31)35)22-6-10-25(34)11-7-22)16-36-17-33(18-36)15-28(38)37(19-33)26-12-8-23(9-13-26)32(39)40-3/h6-14,20-21H,4-5,15-19H2,1-3H3
InChIKeyNRBRATBHRYVXDO-UHFFFAOYSA-N
MW560.64 g/mol
LogP6.32
Rot. Bonds8

About methyl 4-[2-[[5-cyclopropyl-3-fluoro-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]-7-oxo-2,6-diazaspiro[3.4]octan-6-yl]benzoate

methyl 4-[2-[[5-cyclopropyl-3-fluoro-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]-7-oxo-2,6-diazaspiro[3.4]octan-6-yl]benzoate (PubChem CID 170049857) has the molecular formula C33H34F2N2O4 and a molecular weight of 560.64 g/mol. Its IUPAC name is methyl 4-[2-[[5-cyclopropyl-3-fluoro-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]-7-oxo-2,6-diazaspiro[3.4]octan-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[5-cyclopropyl-3-fluoro-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]-7-oxo-2,6-diazaspiro[3.4]octan-6-yl]benzoate
PubChem CID170049857
Molecular FormulaC33H34F2N2O4
Molecular Weight560.64 g/mol
Exact Mass560.25
IUPAC Namemethyl 4-[2-[[5-cyclopropyl-3-fluoro-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]-7-oxo-2,6-diazaspiro[3.4]octan-6-yl]benzoate
SMILESCOC(=O)c1ccc(N2CC3(CC2=O)CN(Cc2cc(C4CC4)c(-c4ccc(F)cc4)c(F)c2OC(C)C)C3)cc1
InChIInChI=1S/C33H34F2N2O4/c1-20(2)41-31-24(14-27(21-4-5-21)29(30(31)35)22-6-10-25(34)11-7-22)16-36-17-33(18-36)15-28(38)37(19-33)26-12-8-23(9-13-26)32(39)40-3/h6-14,20-21H,4-5,15-19H2,1-3H3
InChIKeyNRBRATBHRYVXDO-UHFFFAOYSA-N
XLogP6.32
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.64
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-[[5-cyclopropyl-3-fluoro-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]-7-oxo-2,6-diazaspiro[3.4]octan-6-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[2-[4-(4-aminosulfanylbutylcarbamoyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-2-cyclopropyl-5-ethoxybenzoate
CID 156749437
N,N-di(ethyl)ethanamine;methyl 2-cyclopropyl-5-ethoxy-4-[[2-[4-(2-ethoxyethylcarbamoyl)phenyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzoate;nickel
CID 156749438
methyl 3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-propan-2-yloxybenzoate
CID 118037881
4-(cyclopropanecarbonyl)-1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]piperidin-4-yl]pyridin-2-one
CID 144836963
methyl (8S)-3-cyclopentyl-1-(4-fluorophenyl)-8-hydroxy-6,6-dimethyl-7,8-dihydro-5H-naphthalene-2-carboxylate
CID 59075920
methyl 4-[8-[[4-(3,5-difluoro-2-pyridinyl)-3,5-diethoxyphenyl]methyl]-3-oxo-2-aza-8-azoniaspiro[4.5]decan-2-yl]benzoate;2,2,2-trifluoroacetate
CID 159822101
4-[8-[[3-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid
CID 158192582
methyl 4-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate
CID 11724977
1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid
CID 118037888
CID 170307924
CID 170307924
2-(4-fluorophenyl)-10-(2-methoxyethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
CID 131678981
methyl 3-bromo-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoate
CID 102768100

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[5-cyclopropyl-3-fluoro-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]-7-oxo-2,6-diazaspiro[3.4]octan-6-yl]benzoate?
The IUPAC name of methyl 4-[2-[[5-cyclopropyl-3-fluoro-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]-7-oxo-2,6-diazaspiro[3.4]octan-6-yl]benzoate (CID 170049857) is methyl 4-[2-[[5-cyclopropyl-3-fluoro-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]-7-oxo-2,6-diazaspiro[3.4]octan-6-yl]benzoate.
What is the SMILES notation for methyl 4-[2-[[5-cyclopropyl-3-fluoro-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]-7-oxo-2,6-diazaspiro[3.4]octan-6-yl]benzoate?
The canonical SMILES for methyl 4-[2-[[5-cyclopropyl-3-fluoro-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]-7-oxo-2,6-diazaspiro[3.4]octan-6-yl]benzoate is COC(=O)c1ccc(N2CC3(CC2=O)CN(Cc2cc(C4CC4)c(-c4ccc(F)cc4)c(F)c2OC(C)C)C3)cc1.
What is the InChIKey of methyl 4-[2-[[5-cyclopropyl-3-fluoro-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]-7-oxo-2,6-diazaspiro[3.4]octan-6-yl]benzoate?
The InChIKey is NRBRATBHRYVXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N2O4/c1-20(2)41-31-24(14-27(21-4-5-21)29(30(31)35)22-6-10-25(34)11-7-22)16-36-17-33(18-36)15-28(38)37(19-33)26-12-8-23(9-13-26)32(39)40-3/h6-14,20-21H,4-5,15-19H2,1-3H3.
What are the key properties of methyl 4-[2-[[5-cyclopropyl-3-fluoro-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]-7-oxo-2,6-diazaspiro[3.4]octan-6-yl]benzoate?
methyl 4-[2-[[5-cyclopropyl-3-fluoro-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]-7-oxo-2,6-diazaspiro[3.4]octan-6-yl]benzoate has a molecular weight of 560.64 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[5-cyclopropyl-3-fluoro-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]-7-oxo-2,6-diazaspiro[3.4]octan-6-yl]benzoate is sourced from PubChem (CID 170049857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).