methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-[(4-fluorophenyl)methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C30H28F2N2O4 — CID 25067969

IUPACmethyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-[(4-fluorophenyl)methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C30H28F2N2O4/c1-37-29(35)28-25(24-13-11-22(32)15-27(24)38-18-20-5-3-2-4-6-20)16-23-12-14-26(28)34(23)30(36)33-17-19-7-9-21(31)10-8-19/h2-11,13,15,23,26H,12,14,16-18H2,1H3,(H,33,36)/t23-,26+/m0/s1
InChIKeyVDFLNRJVEDBPLF-JYFHCDHNSA-N
MW518.56 g/mol
LogP5.62
Rot. Bonds7

About methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-[(4-fluorophenyl)methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-[(4-fluorophenyl)methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25067969) has the molecular formula C30H28F2N2O4 and a molecular weight of 518.56 g/mol. Its IUPAC name is methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-[(4-fluorophenyl)methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-[(4-fluorophenyl)methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25067969
Molecular FormulaC30H28F2N2O4
Molecular Weight518.56 g/mol
Exact Mass518.20
IUPAC Namemethyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-[(4-fluorophenyl)methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C30H28F2N2O4/c1-37-29(35)28-25(24-13-11-22(32)15-27(24)38-18-20-5-3-2-4-6-20)16-23-12-14-26(28)34(23)30(36)33-17-19-7-9-21(31)10-8-19/h2-11,13,15,23,26H,12,14,16-18H2,1H3,(H,33,36)/t23-,26+/m0/s1
InChIKeyVDFLNRJVEDBPLF-JYFHCDHNSA-N
XLogP5.62
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-[(4-fluorophenyl)methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

Ethyl 4-[4-(benzyloxy)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3124336
2-Methoxyethyl 3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3276348
4-(4-Methoxyphenyl)-6-phenyl-5-ethoxy-carbonyl-3,4-dihydropyrimidin-2(1h)-one
CID 3569549
Benzyl 3-butyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 5461673
Methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(2-oxospiro[1-benzofuran-3,4'-piperidine]-1'-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate
CID 10674544
methyl (1R,5S)-3-(1-benzofuran-2-yl)-8-[(4-fluorophenyl)methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747197
(1R,5S)-methyl 3-(2,4-difluorophenyl)-8-(2-(4-methoxyphenoxy)ethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067636
(1R,5S)-methyl 3-(2-(benzyloxy)-4-fluorophenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067859
(1R,5S)-methyl 3-(2-(benzyloxy)-4-fluorophenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067860
(1R,5S)-methyl 3-(2-(benzyloxy)-4-fluorophenyl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067909
(1R,5S)-methyl 3-(2-(benzyloxy)-4-fluorophenyl)-8-(3-isopropoxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067912
(1R,5S)-methyl 3-(2-(benzyloxy)-4-fluorophenyl)-8-(2-(2-chlorophenoxy)ethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067972

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-[(4-fluorophenyl)methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-[(4-fluorophenyl)methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25067969) is methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-[(4-fluorophenyl)methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-[(4-fluorophenyl)methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-[(4-fluorophenyl)methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1.
What is the InChIKey of methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-[(4-fluorophenyl)methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is VDFLNRJVEDBPLF-JYFHCDHNSA-N. The full InChI is InChI=1S/C30H28F2N2O4/c1-37-29(35)28-25(24-13-11-22(32)15-27(24)38-18-20-5-3-2-4-6-20)16-23-12-14-26(28)34(23)30(36)33-17-19-7-9-21(31)10-8-19/h2-11,13,15,23,26H,12,14,16-18H2,1H3,(H,33,36)/t23-,26+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-[(4-fluorophenyl)methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-[(4-fluorophenyl)methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 518.56 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-[(4-fluorophenyl)methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25067969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).