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

C30H33FN2O3 — CID 137194219

IUPAC5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCOc1cc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)ccn1
InChIInChI=1S/C30H33FN2O3/c1-35-29-19-23(12-15-32-29)27-5-2-4-22-18-24(34)8-11-28(22)30(27)21-6-9-25(10-7-21)36-26-13-17-33(20-26)16-3-14-31/h6-12,15,18-19,26,34H,2-5,13-14,16-17,20H2,1H3/t26-/m0/s1
InChIKeyBYGJQCMFBJUYMF-SANMLTNESA-N
MW488.60 g/mol
LogP5.90
Rot. Bonds8

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

5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 137194219) has the molecular formula C30H33FN2O3 and a molecular weight of 488.60 g/mol. Its IUPAC name is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID137194219
Molecular FormulaC30H33FN2O3
Molecular Weight488.60 g/mol
Exact Mass488.25
IUPAC Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCOc1cc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)ccn1
InChIInChI=1S/C30H33FN2O3/c1-35-29-19-23(12-15-32-29)27-5-2-4-22-18-24(34)8-11-28(22)30(27)21-6-9-25(10-7-21)36-26-13-17-33(20-26)16-3-14-31/h6-12,15,18-19,26,34H,2-5,13-14,16-17,20H2,1H3/t26-/m0/s1
InChIKeyBYGJQCMFBJUYMF-SANMLTNESA-N
XLogP5.90
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The IUPAC name of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 137194219) is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol.
What is the SMILES notation for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The canonical SMILES for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol is COc1cc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)ccn1.
What is the InChIKey of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is BYGJQCMFBJUYMF-SANMLTNESA-N. The full InChI is InChI=1S/C30H33FN2O3/c1-35-29-19-23(12-15-32-29)27-5-2-4-22-18-24(34)8-11-28(22)30(27)21-6-9-25(10-7-21)36-26-13-17-33(20-26)16-3-14-31/h6-12,15,18-19,26,34H,2-5,13-14,16-17,20H2,1H3/t26-/m0/s1.
What are the key properties of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 488.60 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 137194219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).