6-(6-ethoxy-5-methyl-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

C32H37FN2O3 — CID 130232897

IUPAC6-(6-ethoxy-5-methyl-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCCOc1ncc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)cc1C
InChIInChI=1S/C32H37FN2O3/c1-3-37-32-22(2)18-25(20-34-32)29-7-4-6-24-19-26(36)10-13-30(24)31(29)23-8-11-27(12-9-23)38-28-14-17-35(21-28)16-5-15-33/h8-13,18-20,28,36H,3-7,14-17,21H2,1-2H3/t28-/m0/s1
InChIKeyZLEJUDODDVBETP-NDEPHWFRSA-N
MW516.66 g/mol
LogP6.60
Rot. Bonds9

About 6-(6-ethoxy-5-methyl-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

6-(6-ethoxy-5-methyl-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 130232897) has the molecular formula C32H37FN2O3 and a molecular weight of 516.66 g/mol. Its IUPAC name is 6-(6-ethoxy-5-methyl-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name6-(6-ethoxy-5-methyl-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID130232897
Molecular FormulaC32H37FN2O3
Molecular Weight516.66 g/mol
Exact Mass516.28
IUPAC Name6-(6-ethoxy-5-methyl-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCCOc1ncc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)cc1C
InChIInChI=1S/C32H37FN2O3/c1-3-37-32-22(2)18-25(20-34-32)29-7-4-6-24-19-26(36)10-13-30(24)31(29)23-8-11-27(12-9-23)38-28-14-17-35(21-28)16-5-15-33/h8-13,18-20,28,36H,3-7,14-17,21H2,1-2H3/t28-/m0/s1
InChIKeyZLEJUDODDVBETP-NDEPHWFRSA-N
XLogP6.60
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(6-ethoxy-5-methyl-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(6-ethoxy-5-methyl-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The IUPAC name of 6-(6-ethoxy-5-methyl-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 130232897) is 6-(6-ethoxy-5-methyl-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.
What is the SMILES notation for 6-(6-ethoxy-5-methyl-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The canonical SMILES for 6-(6-ethoxy-5-methyl-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is CCOc1ncc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)cc1C.
What is the InChIKey of 6-(6-ethoxy-5-methyl-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is ZLEJUDODDVBETP-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H37FN2O3/c1-3-37-32-22(2)18-25(20-34-32)29-7-4-6-24-19-26(36)10-13-30(24)31(29)23-8-11-27(12-9-23)38-28-14-17-35(21-28)16-5-15-33/h8-13,18-20,28,36H,3-7,14-17,21H2,1-2H3/t28-/m0/s1.
What are the key properties of 6-(6-ethoxy-5-methyl-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
6-(6-ethoxy-5-methyl-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 516.66 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-ethoxy-5-methyl-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 130232897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).