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

C33H33FN2O2 — CID 137194205

IUPAC5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-quinolin-5-yl-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESOc1ccc2c(c1)CCCC(c1cccc3ncccc13)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C33H33FN2O2/c34-17-4-19-36-20-16-27(22-36)38-26-13-10-23(11-14-26)33-28-15-12-25(37)21-24(28)5-1-7-31(33)29-6-2-9-32-30(29)8-3-18-35-32/h2-3,6,8-15,18,21,27,37H,1,4-5,7,16-17,19-20,22H2/t27-/m0/s1
InChIKeyKOJXZNCKTBXCGS-MHZLTWQESA-N
MW508.64 g/mol
LogP7.05
Rot. Bonds7

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

5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-quinolin-5-yl-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 137194205) has the molecular formula C33H33FN2O2 and a molecular weight of 508.64 g/mol. Its IUPAC name is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-quinolin-5-yl-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-quinolin-5-yl-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID137194205
Molecular FormulaC33H33FN2O2
Molecular Weight508.64 g/mol
Exact Mass508.25
IUPAC Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-quinolin-5-yl-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESOc1ccc2c(c1)CCCC(c1cccc3ncccc13)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C33H33FN2O2/c34-17-4-19-36-20-16-27(22-36)38-26-13-10-23(11-14-26)33-28-15-12-25(37)21-24(28)5-1-7-31(33)29-6-2-9-32-30(29)8-3-18-35-32/h2-3,6,8-15,18,21,27,37H,1,4-5,7,16-17,19-20,22H2/t27-/m0/s1
InChIKeyKOJXZNCKTBXCGS-MHZLTWQESA-N
XLogP7.05
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-quinolin-5-yl-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The IUPAC name of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-quinolin-5-yl-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 137194205) is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-quinolin-5-yl-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-quinolin-5-yl-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The canonical SMILES for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-quinolin-5-yl-8,9-dihydro-7H-benzo[7]annulen-2-ol is Oc1ccc2c(c1)CCCC(c1cccc3ncccc13)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1.
What is the InChIKey of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-quinolin-5-yl-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is KOJXZNCKTBXCGS-MHZLTWQESA-N. The full InChI is InChI=1S/C33H33FN2O2/c34-17-4-19-36-20-16-27(22-36)38-26-13-10-23(11-14-26)33-28-15-12-25(37)21-24(28)5-1-7-31(33)29-6-2-9-32-30(29)8-3-18-35-32/h2-3,6,8-15,18,21,27,37H,1,4-5,7,16-17,19-20,22H2/t27-/m0/s1.
What are the key properties of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-quinolin-5-yl-8,9-dihydro-7H-benzo[7]annulen-2-ol?
5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-quinolin-5-yl-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 508.64 g/mol, XLogP of 7.05, 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-quinolin-5-yl-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 137194205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).