6-[(3aS,7aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-2,2-difluoro-3-methyl-1,3-benzoxazole

C17H22F2N2O — CID 177061504

IUPAC6-[(3aS,7aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-2,2-difluoro-3-methyl-1,3-benzoxazole
SMILESCN1CC[C@]2(c3ccc4c(c3)OC(F)(F)N4C)CCCC[C@H]12
InChIInChI=1S/C17H22F2N2O/c1-20-10-9-16(8-4-3-5-15(16)20)12-6-7-13-14(11-12)22-17(18,19)21(13)2/h6-7,11,15H,3-5,8-10H2,1-2H3/t15-,16-/m0/s1
InChIKeySSAAIUMWXBNVGO-HOTGVXAUSA-N
MW308.37 g/mol
LogP3.58
Rot. Bonds1

About 6-[(3aS,7aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-2,2-difluoro-3-methyl-1,3-benzoxazole

6-[(3aS,7aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-2,2-difluoro-3-methyl-1,3-benzoxazole (PubChem CID 177061504) has the molecular formula C17H22F2N2O and a molecular weight of 308.37 g/mol. Its IUPAC name is 6-[(3aS,7aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-2,2-difluoro-3-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name6-[(3aS,7aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-2,2-difluoro-3-methyl-1,3-benzoxazole
PubChem CID177061504
Molecular FormulaC17H22F2N2O
Molecular Weight308.37 g/mol
Exact Mass308.17
IUPAC Name6-[(3aS,7aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-2,2-difluoro-3-methyl-1,3-benzoxazole
SMILESCN1CC[C@]2(c3ccc4c(c3)OC(F)(F)N4C)CCCC[C@H]12
InChIInChI=1S/C17H22F2N2O/c1-20-10-9-16(8-4-3-5-15(16)20)12-6-7-13-14(11-12)22-17(18,19)21(13)2/h6-7,11,15H,3-5,8-10H2,1-2H3/t15-,16-/m0/s1
InChIKeySSAAIUMWXBNVGO-HOTGVXAUSA-N
XLogP3.58
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 6-[(3aS,7aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-2,2-difluoro-3-methyl-1,3-benzoxazole with MolForge

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Related Compounds

(3aS,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 101424691
(3aR,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 10989483
3-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]phenol
CID 102234492
3-[(3aS,6aS)-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]phenol
CID 102361150
2-ethanimidoyl-N-methyl-5-(1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl)aniline
CID 177061440
(3aR,7aR)-3a-(5,6-dimethoxy-3-pyridinyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 177061402
5-[(3aS,7aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-2-methoxypyridin-3-ol
CID 177061500
6-[(3aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-1,3-dimethylimidazo[4,5-b]pyridin-3-ium
CID 177061411
(3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 134960354
methyl (3aS,7aS)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
CID 10781901
3a-(3,4-dimethoxyphenyl)-1',1'-difluoro-1-methylspiro[2,3,4,5,7,7a-hexahydroindole-6,3'-cyclohexane]
CID 171567616
(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 5390113

Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,7aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-2,2-difluoro-3-methyl-1,3-benzoxazole?
The IUPAC name of 6-[(3aS,7aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-2,2-difluoro-3-methyl-1,3-benzoxazole (CID 177061504) is 6-[(3aS,7aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-2,2-difluoro-3-methyl-1,3-benzoxazole.
What is the SMILES notation for 6-[(3aS,7aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-2,2-difluoro-3-methyl-1,3-benzoxazole?
The canonical SMILES for 6-[(3aS,7aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-2,2-difluoro-3-methyl-1,3-benzoxazole is CN1CC[C@]2(c3ccc4c(c3)OC(F)(F)N4C)CCCC[C@H]12.
What is the InChIKey of 6-[(3aS,7aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-2,2-difluoro-3-methyl-1,3-benzoxazole?
The InChIKey is SSAAIUMWXBNVGO-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H22F2N2O/c1-20-10-9-16(8-4-3-5-15(16)20)12-6-7-13-14(11-12)22-17(18,19)21(13)2/h6-7,11,15H,3-5,8-10H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of 6-[(3aS,7aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-2,2-difluoro-3-methyl-1,3-benzoxazole?
6-[(3aS,7aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-2,2-difluoro-3-methyl-1,3-benzoxazole has a molecular weight of 308.37 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS,7aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-2,2-difluoro-3-methyl-1,3-benzoxazole is sourced from PubChem (CID 177061504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).