methyl (1R,5S)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C32H31FN2O4 — CID 25068388

IUPACmethyl (1R,5S)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-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)NC1Cc2ccccc2C1
InChIInChI=1S/C32H31FN2O4/c1-38-31(36)30-27(26-13-11-23(33)17-29(26)39-19-20-7-3-2-4-8-20)18-25-12-14-28(30)35(25)32(37)34-24-15-21-9-5-6-10-22(21)16-24/h2-11,13,17,24-25,28H,12,14-16,18-19H2,1H3,(H,34,37)/t25-,28+/m0/s1
InChIKeyKVONMBZNAVITRK-LBNVMWSVSA-N
MW526.61 g/mol
LogP5.45
Rot. Bonds6

About methyl (1R,5S)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1R,5S)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25068388) has the molecular formula C32H31FN2O4 and a molecular weight of 526.61 g/mol. Its IUPAC name is methyl (1R,5S)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25068388
Molecular FormulaC32H31FN2O4
Molecular Weight526.61 g/mol
Exact Mass526.23
IUPAC Namemethyl (1R,5S)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-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)NC1Cc2ccccc2C1
InChIInChI=1S/C32H31FN2O4/c1-38-31(36)30-27(26-13-11-23(33)17-29(26)39-19-20-7-3-2-4-8-20)18-25-12-14-28(30)35(25)32(37)34-24-15-21-9-5-6-10-22(21)16-24/h2-11,13,17,24-25,28H,12,14-16,18-19H2,1H3,(H,34,37)/t25-,28+/m0/s1
InChIKeyKVONMBZNAVITRK-LBNVMWSVSA-N
XLogP5.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25068388) is methyl (1R,5S)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-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)NC1Cc2ccccc2C1.
What is the InChIKey of methyl (1R,5S)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is KVONMBZNAVITRK-LBNVMWSVSA-N. The full InChI is InChI=1S/C32H31FN2O4/c1-38-31(36)30-27(26-13-11-23(33)17-29(26)39-19-20-7-3-2-4-8-20)18-25-12-14-28(30)35(25)32(37)34-24-15-21-9-5-6-10-22(21)16-24/h2-11,13,17,24-25,28H,12,14-16,18-19H2,1H3,(H,34,37)/t25-,28+/m0/s1.
What are the key properties of methyl (1R,5S)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 526.61 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25068388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).