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

C30H33FN2O2 — CID 130232827

IUPAC5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(5-methyl-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCc1cncc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)c1
InChIInChI=1S/C30H33FN2O2/c1-21-16-24(19-32-18-21)28-5-2-4-23-17-25(34)8-11-29(23)30(28)22-6-9-26(10-7-22)35-27-12-15-33(20-27)14-3-13-31/h6-11,16-19,27,34H,2-5,12-15,20H2,1H3/t27-/m0/s1
InChIKeySSNQTXXDEUCRDU-MHZLTWQESA-N
MW472.60 g/mol
LogP6.20
Rot. Bonds7

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

5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(5-methyl-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 130232827) has the molecular formula C30H33FN2O2 and a molecular weight of 472.60 g/mol. Its IUPAC name is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(5-methyl-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(5-methyl-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID130232827
Molecular FormulaC30H33FN2O2
Molecular Weight472.60 g/mol
Exact Mass472.25
IUPAC Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(5-methyl-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCc1cncc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)c1
InChIInChI=1S/C30H33FN2O2/c1-21-16-24(19-32-18-21)28-5-2-4-23-17-25(34)8-11-29(23)30(28)22-6-9-26(10-7-22)35-27-12-15-33(20-27)14-3-13-31/h6-11,16-19,27,34H,2-5,12-15,20H2,1H3/t27-/m0/s1
InChIKeySSNQTXXDEUCRDU-MHZLTWQESA-N
XLogP6.20
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.60
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(5-methyl-3-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-(5-methyl-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 130232827) is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(5-methyl-3-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-(5-methyl-3-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-(5-methyl-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol is Cc1cncc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)c1.
What is the InChIKey of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(5-methyl-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is SSNQTXXDEUCRDU-MHZLTWQESA-N. The full InChI is InChI=1S/C30H33FN2O2/c1-21-16-24(19-32-18-21)28-5-2-4-23-17-25(34)8-11-29(23)30(28)22-6-9-26(10-7-22)35-27-12-15-33(20-27)14-3-13-31/h6-11,16-19,27,34H,2-5,12-15,20H2,1H3/t27-/m0/s1.
What are the key properties of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(5-methyl-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(5-methyl-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 472.60 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(5-methyl-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 130232827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).