methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C22H26F2N2O3 — CID 25068035

IUPACmethyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NC1CCCCC1
InChIInChI=1S/C22H26F2N2O3/c1-29-21(27)20-17(16-9-7-13(23)11-18(16)24)12-15-8-10-19(20)26(15)22(28)25-14-5-3-2-4-6-14/h7,9,11,14-15,19H,2-6,8,10,12H2,1H3,(H,25,28)/t15-,19+/m0/s1
InChIKeyMEIITBCBFWQGML-HNAYVOBHSA-N
MW404.46 g/mol
LogP4.17
Rot. Bonds3

About methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25068035) has the molecular formula C22H26F2N2O3 and a molecular weight of 404.46 g/mol. Its IUPAC name is methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25068035
Molecular FormulaC22H26F2N2O3
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Namemethyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NC1CCCCC1
InChIInChI=1S/C22H26F2N2O3/c1-29-21(27)20-17(16-9-7-13(23)11-18(16)24)12-15-8-10-19(20)26(15)22(28)25-14-5-3-2-4-6-14/h7,9,11,14-15,19H,2-6,8,10,12H2,1H3,(H,25,28)/t15-,19+/m0/s1
InChIKeyMEIITBCBFWQGML-HNAYVOBHSA-N
XLogP4.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067910
methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068093
methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,3-dimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747288
methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747186
methyl (1R,5S)-3-(4-acetylphenyl)-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067632
methyl (1R,5S)-3-(3,5-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 11426370
methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747291
N-cyclohexyl-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 46107639
N-cyclopentyl-3-[(4-fluorobenzoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 156610411
N-cyclohexyl-N'-(2,5-difluorophenyl)oxamide
CID 7585081
N-cyclopentyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 156610085
1-cyclohexyl-3-(4-fluoro-2-methoxyphenyl)urea
CID 47202448

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25068035) is methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NC1CCCCC1.
What is the InChIKey of methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is MEIITBCBFWQGML-HNAYVOBHSA-N. The full InChI is InChI=1S/C22H26F2N2O3/c1-29-21(27)20-17(16-9-7-13(23)11-18(16)24)12-15-8-10-19(20)26(15)22(28)25-14-5-3-2-4-6-14/h7,9,11,14-15,19H,2-6,8,10,12H2,1H3,(H,25,28)/t15-,19+/m0/s1.
What are the key properties of methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 404.46 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25068035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).