(1R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide

C30H31FN2O4 — CID 46904730

IUPAC(1R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide
SMILESCOc1ccc(CNC(=O)N2[C@H]3CC[C@@H]2C=C(c2ccc(F)cc2OCc2ccccc2)C3)cc1OC
InChIInChI=1S/C30H31FN2O4/c1-35-27-13-8-21(14-29(27)36-2)18-32-30(34)33-24-10-11-25(33)16-22(15-24)26-12-9-23(31)17-28(26)37-19-20-6-4-3-5-7-20/h3-9,12-15,17,24-25H,10-11,16,18-19H2,1-2H3,(H,32,34)/t24-,25+/m1/s1
InChIKeyFCEFXWQUCJCCDN-RPBOFIJWSA-N
MW502.59 g/mol
LogP5.95
Rot. Bonds8

About (1R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide

(1R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide (PubChem CID 46904730) has the molecular formula C30H31FN2O4 and a molecular weight of 502.59 g/mol. Its IUPAC name is (1R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide.

Molecular Properties

Compound Name(1R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide
PubChem CID46904730
Molecular FormulaC30H31FN2O4
Molecular Weight502.59 g/mol
Exact Mass502.23
IUPAC Name(1R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide
SMILESCOc1ccc(CNC(=O)N2[C@H]3CC[C@@H]2C=C(c2ccc(F)cc2OCc2ccccc2)C3)cc1OC
InChIInChI=1S/C30H31FN2O4/c1-35-27-13-8-21(14-29(27)36-2)18-32-30(34)33-24-10-11-25(33)16-22(15-24)26-12-9-23(31)17-28(26)37-19-20-6-4-3-5-7-20/h3-9,12-15,17,24-25H,10-11,16,18-19H2,1-2H3,(H,32,34)/t24-,25+/m1/s1
InChIKeyFCEFXWQUCJCCDN-RPBOFIJWSA-N
XLogP5.95
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide?
The IUPAC name of (1R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide (CID 46904730) is (1R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide.
What is the SMILES notation for (1R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide?
The canonical SMILES for (1R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide is COc1ccc(CNC(=O)N2[C@H]3CC[C@@H]2C=C(c2ccc(F)cc2OCc2ccccc2)C3)cc1OC.
What is the InChIKey of (1R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide?
The InChIKey is FCEFXWQUCJCCDN-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H31FN2O4/c1-35-27-13-8-21(14-29(27)36-2)18-32-30(34)33-24-10-11-25(33)16-22(15-24)26-12-9-23(31)17-28(26)37-19-20-6-4-3-5-7-20/h3-9,12-15,17,24-25H,10-11,16,18-19H2,1-2H3,(H,32,34)/t24-,25+/m1/s1.
What are the key properties of (1R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide?
(1R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide has a molecular weight of 502.59 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluoro-2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide is sourced from PubChem (CID 46904730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).