methyl 2-[(1S,2R,4S)-2-(3,5-difluorophenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate

C31H27F2NO3 — CID 70688009

IUPACmethyl 2-[(1S,2R,4S)-2-(3,5-difluorophenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate
SMILESCOC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2cc(F)cc(F)c2)C[C@H]2CC[C@H]1C2
InChIInChI=1S/C31H27F2NO3/c1-36-30(35)27-11-10-26(37-18-25-9-7-20-4-2-3-5-29(20)34-25)16-28(27)31(17-19-6-8-21(31)12-19)22-13-23(32)15-24(33)14-22/h2-5,7,9-11,13-16,19,21H,6,8,12,17-18H2,1H3/t19-,21-,31+/m0/s1
InChIKeyIYNMZACSMWSTGQ-CMYRASKUSA-N
MW499.56 g/mol
LogP6.98
Rot. Bonds6

About methyl 2-[(1S,2R,4S)-2-(3,5-difluorophenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate

methyl 2-[(1S,2R,4S)-2-(3,5-difluorophenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate (PubChem CID 70688009) has the molecular formula C31H27F2NO3 and a molecular weight of 499.56 g/mol. Its IUPAC name is methyl 2-[(1S,2R,4S)-2-(3,5-difluorophenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-[(1S,2R,4S)-2-(3,5-difluorophenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate
PubChem CID70688009
Molecular FormulaC31H27F2NO3
Molecular Weight499.56 g/mol
Exact Mass499.20
IUPAC Namemethyl 2-[(1S,2R,4S)-2-(3,5-difluorophenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate
SMILESCOC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2cc(F)cc(F)c2)C[C@H]2CC[C@H]1C2
InChIInChI=1S/C31H27F2NO3/c1-36-30(35)27-11-10-26(37-18-25-9-7-20-4-2-3-5-29(20)34-25)16-28(27)31(17-19-6-8-21(31)12-19)22-13-23(32)15-24(33)14-22/h2-5,7,9-11,13-16,19,21H,6,8,12,17-18H2,1H3/t19-,21-,31+/m0/s1
InChIKeyIYNMZACSMWSTGQ-CMYRASKUSA-N
XLogP6.98
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.56
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2R,4S)-2-(3,5-difluorophenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate?
The IUPAC name of methyl 2-[(1S,2R,4S)-2-(3,5-difluorophenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate (CID 70688009) is methyl 2-[(1S,2R,4S)-2-(3,5-difluorophenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate.
What is the SMILES notation for methyl 2-[(1S,2R,4S)-2-(3,5-difluorophenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate?
The canonical SMILES for methyl 2-[(1S,2R,4S)-2-(3,5-difluorophenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate is COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2cc(F)cc(F)c2)C[C@H]2CC[C@H]1C2.
What is the InChIKey of methyl 2-[(1S,2R,4S)-2-(3,5-difluorophenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate?
The InChIKey is IYNMZACSMWSTGQ-CMYRASKUSA-N. The full InChI is InChI=1S/C31H27F2NO3/c1-36-30(35)27-11-10-26(37-18-25-9-7-20-4-2-3-5-29(20)34-25)16-28(27)31(17-19-6-8-21(31)12-19)22-13-23(32)15-24(33)14-22/h2-5,7,9-11,13-16,19,21H,6,8,12,17-18H2,1H3/t19-,21-,31+/m0/s1.
What are the key properties of methyl 2-[(1S,2R,4S)-2-(3,5-difluorophenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate?
methyl 2-[(1S,2R,4S)-2-(3,5-difluorophenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate has a molecular weight of 499.56 g/mol, XLogP of 6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2R,4S)-2-(3,5-difluorophenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate is sourced from PubChem (CID 70688009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).