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

C29H30F2N2O2 — CID 130232877

IUPAC5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(5-fluoro-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESOc1ccc2c(c1)CCCC(c1cncc(F)c1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C29H30F2N2O2/c30-12-2-13-33-14-11-26(19-33)35-25-8-5-20(6-9-25)29-27(22-15-23(31)18-32-17-22)4-1-3-21-16-24(34)7-10-28(21)29/h5-10,15-18,26,34H,1-4,11-14,19H2/t26-/m0/s1
InChIKeyZYJPUPRZZRMEOT-SANMLTNESA-N
MW476.57 g/mol
LogP6.03
Rot. Bonds7

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

5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(5-fluoro-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 130232877) has the molecular formula C29H30F2N2O2 and a molecular weight of 476.57 g/mol. Its IUPAC name is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(5-fluoro-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-fluoro-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID130232877
Molecular FormulaC29H30F2N2O2
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(5-fluoro-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESOc1ccc2c(c1)CCCC(c1cncc(F)c1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C29H30F2N2O2/c30-12-2-13-33-14-11-26(19-33)35-25-8-5-20(6-9-25)29-27(22-15-23(31)18-32-17-22)4-1-3-21-16-24(34)7-10-28(21)29/h5-10,15-18,26,34H,1-4,11-14,19H2/t26-/m0/s1
InChIKeyZYJPUPRZZRMEOT-SANMLTNESA-N
XLogP6.03
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 56.03
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-fluoro-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-fluoro-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 130232877) is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(5-fluoro-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-fluoro-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-fluoro-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol is Oc1ccc2c(c1)CCCC(c1cncc(F)c1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1.
What is the InChIKey of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(5-fluoro-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is ZYJPUPRZZRMEOT-SANMLTNESA-N. The full InChI is InChI=1S/C29H30F2N2O2/c30-12-2-13-33-14-11-26(19-33)35-25-8-5-20(6-9-25)29-27(22-15-23(31)18-32-17-22)4-1-3-21-16-24(34)7-10-28(21)29/h5-10,15-18,26,34H,1-4,11-14,19H2/t26-/m0/s1.
What are the key properties of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(5-fluoro-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(5-fluoro-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 476.57 g/mol, XLogP of 6.03, 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-fluoro-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 130232877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).