(3aR,4R,7R,7aR)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide

C17H20F2N2O4 — CID 100616772

IUPAC(3aR,4R,7R,7aR)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
SMILESCOc1ccc(NC(=O)N2C[C@H]3[C@H](C2)[C@H]2CC[C@H]3O2)cc1OC(F)F
InChIInChI=1S/C17H20F2N2O4/c1-23-14-3-2-9(6-15(14)25-16(18)19)20-17(22)21-7-10-11(8-21)13-5-4-12(10)24-13/h2-3,6,10-13,16H,4-5,7-8H2,1H3,(H,20,22)/t10-,11-,12+,13+/m0/s1
InChIKeyDEZLTFVIGBRLIX-WUHRBBMRSA-N
MW354.35 g/mol
LogP2.94
Rot. Bonds4

About (3aR,4R,7R,7aR)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide

(3aR,4R,7R,7aR)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide (PubChem CID 100616772) has the molecular formula C17H20F2N2O4 and a molecular weight of 354.35 g/mol. Its IUPAC name is (3aR,4R,7R,7aR)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide.

Molecular Properties

Compound Name(3aR,4R,7R,7aR)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
PubChem CID100616772
Molecular FormulaC17H20F2N2O4
Molecular Weight354.35 g/mol
Exact Mass354.14
IUPAC Name(3aR,4R,7R,7aR)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
SMILESCOc1ccc(NC(=O)N2C[C@H]3[C@H](C2)[C@H]2CC[C@H]3O2)cc1OC(F)F
InChIInChI=1S/C17H20F2N2O4/c1-23-14-3-2-9(6-15(14)25-16(18)19)20-17(22)21-7-10-11(8-21)13-5-4-12(10)24-13/h2-3,6,10-13,16H,4-5,7-8H2,1H3,(H,20,22)/t10-,11-,12+,13+/m0/s1
InChIKeyDEZLTFVIGBRLIX-WUHRBBMRSA-N
XLogP2.94
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,4R,7R,7aR)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide with MolForge

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Related Compounds

N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 86988216
(3aR,4R,7R,7aR)-N-(3-ethoxy-4-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
CID 129378263
(3aS,4R,7R,7aS)-N-[3-[(2S)-butan-2-yl]oxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
CID 129378260
cis-(1R,2S)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylcyclopropane-1-carboxamide
CID 25465635
cis-(1S,2R)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylcyclopropane-1-carboxamide
CID 25465638
1-cyclohexyl-3-[3-(difluoromethoxy)-4-methoxyphenyl]urea
CID 134039305
N-[3-(difluoromethoxy)-4-methoxyphenyl]-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazine-1-carboxamide
CID 55698643
N-(cyclopropylcarbamoyl)-2-[3-(difluoromethoxy)-4-methoxyanilino]propanamide
CID 24652338
(2R)-N-[3-(difluoromethoxy)-4-methoxyphenyl]pyrrolidine-2-carboxamide
CID 103794468
3-amino-N-[3-(difluoromethoxy)-4-methoxyphenyl]cyclopentane-1-carboxamide
CID 66009363
2-amino-N-[3-(difluoromethoxy)-4-methoxyphenyl]acetamide
CID 43712827
N-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 18226804

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7R,7aR)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide?
The IUPAC name of (3aR,4R,7R,7aR)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide (CID 100616772) is (3aR,4R,7R,7aR)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide.
What is the SMILES notation for (3aR,4R,7R,7aR)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide?
The canonical SMILES for (3aR,4R,7R,7aR)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide is COc1ccc(NC(=O)N2C[C@H]3[C@H](C2)[C@H]2CC[C@H]3O2)cc1OC(F)F.
What is the InChIKey of (3aR,4R,7R,7aR)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide?
The InChIKey is DEZLTFVIGBRLIX-WUHRBBMRSA-N. The full InChI is InChI=1S/C17H20F2N2O4/c1-23-14-3-2-9(6-15(14)25-16(18)19)20-17(22)21-7-10-11(8-21)13-5-4-12(10)24-13/h2-3,6,10-13,16H,4-5,7-8H2,1H3,(H,20,22)/t10-,11-,12+,13+/m0/s1.
What are the key properties of (3aR,4R,7R,7aR)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide?
(3aR,4R,7R,7aR)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide has a molecular weight of 354.35 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7R,7aR)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide is sourced from PubChem (CID 100616772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).