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

C31H35FN2O3 — CID 130232826

IUPAC5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(6-methoxy-4-methyl-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCOc1cc(C)c(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)cn1
InChIInChI=1S/C31H35FN2O3/c1-21-17-30(36-2)33-19-29(21)28-6-3-5-23-18-24(35)9-12-27(23)31(28)22-7-10-25(11-8-22)37-26-13-16-34(20-26)15-4-14-32/h7-12,17-19,26,35H,3-6,13-16,20H2,1-2H3/t26-/m0/s1
InChIKeyBWFJONPPNWGTLW-SANMLTNESA-N
MW502.63 g/mol
LogP6.21
Rot. Bonds8

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

5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(6-methoxy-4-methyl-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 130232826) has the molecular formula C31H35FN2O3 and a molecular weight of 502.63 g/mol. Its IUPAC name is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(6-methoxy-4-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-(6-methoxy-4-methyl-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID130232826
Molecular FormulaC31H35FN2O3
Molecular Weight502.63 g/mol
Exact Mass502.26
IUPAC Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(6-methoxy-4-methyl-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCOc1cc(C)c(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)cn1
InChIInChI=1S/C31H35FN2O3/c1-21-17-30(36-2)33-19-29(21)28-6-3-5-23-18-24(35)9-12-27(23)31(28)22-7-10-25(11-8-22)37-26-13-16-34(20-26)15-4-14-32/h7-12,17-19,26,35H,3-6,13-16,20H2,1-2H3/t26-/m0/s1
InChIKeyBWFJONPPNWGTLW-SANMLTNESA-N
XLogP6.21
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.63
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(6-methoxy-4-methyl-3-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-(6-methoxy-4-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-(6-methoxy-4-methyl-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 130232826) is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(6-methoxy-4-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-(6-methoxy-4-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-(6-methoxy-4-methyl-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol is COc1cc(C)c(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)cn1.
What is the InChIKey of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(6-methoxy-4-methyl-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is BWFJONPPNWGTLW-SANMLTNESA-N. The full InChI is InChI=1S/C31H35FN2O3/c1-21-17-30(36-2)33-19-29(21)28-6-3-5-23-18-24(35)9-12-27(23)31(28)22-7-10-25(11-8-22)37-26-13-16-34(20-26)15-4-14-32/h7-12,17-19,26,35H,3-6,13-16,20H2,1-2H3/t26-/m0/s1.
What are the key properties of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(6-methoxy-4-methyl-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(6-methoxy-4-methyl-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 502.63 g/mol, XLogP of 6.21, 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-(6-methoxy-4-methyl-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 130232826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).