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

C30H32F2N2O3 — CID 130233178

IUPAC6-(5-fluoro-6-methoxy-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCOc1ncc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)cc1F
InChIInChI=1S/C30H32F2N2O3/c1-36-30-28(32)17-22(18-33-30)26-5-2-4-21-16-23(35)8-11-27(21)29(26)20-6-9-24(10-7-20)37-25-12-15-34(19-25)14-3-13-31/h6-11,16-18,25,35H,2-5,12-15,19H2,1H3/t25-/m0/s1
InChIKeyFQORKISEXBYFCV-VWLOTQADSA-N
MW506.59 g/mol
LogP6.04
Rot. Bonds8

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

6-(5-fluoro-6-methoxy-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 130233178) has the molecular formula C30H32F2N2O3 and a molecular weight of 506.59 g/mol. Its IUPAC name is 6-(5-fluoro-6-methoxy-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-(5-fluoro-6-methoxy-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID130233178
Molecular FormulaC30H32F2N2O3
Molecular Weight506.59 g/mol
Exact Mass506.24
IUPAC Name6-(5-fluoro-6-methoxy-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCOc1ncc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)cc1F
InChIInChI=1S/C30H32F2N2O3/c1-36-30-28(32)17-22(18-33-30)26-5-2-4-21-16-23(35)8-11-27(21)29(26)20-6-9-24(10-7-20)37-25-12-15-34(19-25)14-3-13-31/h6-11,16-18,25,35H,2-5,12-15,19H2,1H3/t25-/m0/s1
InChIKeyFQORKISEXBYFCV-VWLOTQADSA-N
XLogP6.04
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.59
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(5-fluoro-6-methoxy-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-(5-fluoro-6-methoxy-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-(5-fluoro-6-methoxy-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 130233178) is 6-(5-fluoro-6-methoxy-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-(5-fluoro-6-methoxy-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-(5-fluoro-6-methoxy-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is COc1ncc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)cc1F.
What is the InChIKey of 6-(5-fluoro-6-methoxy-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is FQORKISEXBYFCV-VWLOTQADSA-N. The full InChI is InChI=1S/C30H32F2N2O3/c1-36-30-28(32)17-22(18-33-30)26-5-2-4-21-16-23(35)8-11-27(21)29(26)20-6-9-24(10-7-20)37-25-12-15-34(19-25)14-3-13-31/h6-11,16-18,25,35H,2-5,12-15,19H2,1H3/t25-/m0/s1.
What are the key properties of 6-(5-fluoro-6-methoxy-3-pyridinyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
6-(5-fluoro-6-methoxy-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 506.59 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-fluoro-6-methoxy-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 130233178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).