methyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate

C30H27F2NO7 — CID 140766861

IUPACmethyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C[C@@H](NC(=O)C3(C)CCc4cc5c(cc43)OC(F)(F)O5)c3ccc(OC)cc3O2)cc1
InChIInChI=1S/C30H27F2NO7/c1-29(11-10-18-12-25-26(14-21(18)29)40-30(31,32)39-25)28(35)33-22-15-23(16-4-6-17(7-5-16)27(34)37-3)38-24-13-19(36-2)8-9-20(22)24/h4-9,12-14,22-23H,10-11,15H2,1-3H3,(H,33,35)/t22-,23-,29?/m1/s1
InChIKeyOGFCKWVYUUMUPX-JEVJGCHESA-N
MW551.54 g/mol
LogP5.39
Rot. Bonds5

About methyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate

methyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate (PubChem CID 140766861) has the molecular formula C30H27F2NO7 and a molecular weight of 551.54 g/mol. Its IUPAC name is methyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate
PubChem CID140766861
Molecular FormulaC30H27F2NO7
Molecular Weight551.54 g/mol
Exact Mass551.18
IUPAC Namemethyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C[C@@H](NC(=O)C3(C)CCc4cc5c(cc43)OC(F)(F)O5)c3ccc(OC)cc3O2)cc1
InChIInChI=1S/C30H27F2NO7/c1-29(11-10-18-12-25-26(14-21(18)29)40-30(31,32)39-25)28(35)33-22-15-23(16-4-6-17(7-5-16)27(34)37-3)38-24-13-19(36-2)8-9-20(22)24/h4-9,12-14,22-23H,10-11,15H2,1-3H3,(H,33,35)/t22-,23-,29?/m1/s1
InChIKeyOGFCKWVYUUMUPX-JEVJGCHESA-N
XLogP5.39
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.54
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate
CID 140767144
methyl 4-[(2R,4R)-7-methoxy-4-[[(6R)-6-methyl-7,8-dihydrocyclopenta[g][1,3]benzodioxole-6-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoate
CID 140767035
4-[(2R,4R)-4-[[(7R)-2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoic acid
CID 138597028
4-[(2R,4R)-4-[[(7S)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid
CID 138596857
methyl 4-[(2R,4R)-4-[[1-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbamoyl]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate
CID 141498276
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide
CID 121301272
4-[(2R,4R)-4-[[(7R)-2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl]amino]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid
CID 138597116
methyl 6-[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate
CID 121301406
methyl 4-[(2R,4R)-4-[[3-(1,3-benzodioxol-5-yl)-2,2-difluorocyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate
CID 121345195
methyl 6-[(2R,4R)-7-(difluoromethoxy)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate
CID 140767000
(7R)-2,2-difluoro-N-[(2S,4R)-7-methoxy-2-(6-oxo-1H-pyridazin-3-yl)-3,4-dihydro-2H-chromen-4-yl]-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide
CID 140766986
methyl 4-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]benzoate
CID 140767135

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate?
The IUPAC name of methyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate (CID 140766861) is methyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate is COC(=O)c1ccc([C@H]2C[C@@H](NC(=O)C3(C)CCc4cc5c(cc43)OC(F)(F)O5)c3ccc(OC)cc3O2)cc1.
What is the InChIKey of methyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate?
The InChIKey is OGFCKWVYUUMUPX-JEVJGCHESA-N. The full InChI is InChI=1S/C30H27F2NO7/c1-29(11-10-18-12-25-26(14-21(18)29)40-30(31,32)39-25)28(35)33-22-15-23(16-4-6-17(7-5-16)27(34)37-3)38-24-13-19(36-2)8-9-20(22)24/h4-9,12-14,22-23H,10-11,15H2,1-3H3,(H,33,35)/t22-,23-,29?/m1/s1.
What are the key properties of methyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate?
methyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate has a molecular weight of 551.54 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate is sourced from PubChem (CID 140766861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).