methyl 1-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-6-carboxylate

C31H31F2N3O5 — CID 175741402

IUPACmethyl 1-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(C(=O)N1[C@@H]3CC[C@H]1CC(OCc1c(-c4c(F)cccc4F)noc1C1CC1)C3)CC2
InChIInChI=1S/C31H31F2N3O5/c1-39-30(37)19-8-5-17-11-12-35(26(17)13-19)31(38)36-20-9-10-21(36)15-22(14-20)40-16-23-28(34-41-29(23)18-6-7-18)27-24(32)3-2-4-25(27)33/h2-5,8,13,18,20-22H,6-7,9-12,14-16H2,1H3/t20-,21+,22?
InChIKeyYGAYYXVSORFJEY-CBQGHPETSA-N
MW563.60 g/mol
LogP5.98
Rot. Bonds6

About methyl 1-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-6-carboxylate

methyl 1-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-6-carboxylate (PubChem CID 175741402) has the molecular formula C31H31F2N3O5 and a molecular weight of 563.60 g/mol. Its IUPAC name is methyl 1-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-6-carboxylate
PubChem CID175741402
Molecular FormulaC31H31F2N3O5
Molecular Weight563.60 g/mol
Exact Mass563.22
IUPAC Namemethyl 1-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(C(=O)N1[C@@H]3CC[C@H]1CC(OCc1c(-c4c(F)cccc4F)noc1C1CC1)C3)CC2
InChIInChI=1S/C31H31F2N3O5/c1-39-30(37)19-8-5-17-11-12-35(26(17)13-19)31(38)36-20-9-10-21(36)15-22(14-20)40-16-23-28(34-41-29(23)18-6-7-18)27-24(32)3-2-4-25(27)33/h2-5,8,13,18,20-22H,6-7,9-12,14-16H2,1H3/t20-,21+,22?
InChIKeyYGAYYXVSORFJEY-CBQGHPETSA-N
XLogP5.98
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.60
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-6-carboxylate?
The IUPAC name of methyl 1-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-6-carboxylate (CID 175741402) is methyl 1-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-6-carboxylate.
What is the SMILES notation for methyl 1-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-6-carboxylate?
The canonical SMILES for methyl 1-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-6-carboxylate is COC(=O)c1ccc2c(c1)N(C(=O)N1[C@@H]3CC[C@H]1CC(OCc1c(-c4c(F)cccc4F)noc1C1CC1)C3)CC2.
What is the InChIKey of methyl 1-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-6-carboxylate?
The InChIKey is YGAYYXVSORFJEY-CBQGHPETSA-N. The full InChI is InChI=1S/C31H31F2N3O5/c1-39-30(37)19-8-5-17-11-12-35(26(17)13-19)31(38)36-20-9-10-21(36)15-22(14-20)40-16-23-28(34-41-29(23)18-6-7-18)27-24(32)3-2-4-25(27)33/h2-5,8,13,18,20-22H,6-7,9-12,14-16H2,1H3/t20-,21+,22?.
What are the key properties of methyl 1-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-6-carboxylate?
methyl 1-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-6-carboxylate has a molecular weight of 563.60 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 175741402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).