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

C30H34FN3O3 — CID 139397024

IUPAC5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[(E)-1-(4-methyl-1,2,5-oxadiazol-3-yl)prop-1-en-2-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESC/C(=C\c1nonc1C)C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc2CCC1
InChIInChI=1S/C30H34FN3O3/c1-20(17-29-21(2)32-37-33-29)27-6-3-5-23-18-24(35)9-12-28(23)30(27)22-7-10-25(11-8-22)36-26-13-16-34(19-26)15-4-14-31/h7-12,17-18,26,35H,3-6,13-16,19H2,1-2H3/b20-17+/t26-/m0/s1
InChIKeyZXFRANBPEJBKGF-GDNFTRMYSA-N
MW503.62 g/mol
LogP6.14
Rot. Bonds8

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

5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[(E)-1-(4-methyl-1,2,5-oxadiazol-3-yl)prop-1-en-2-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 139397024) has the molecular formula C30H34FN3O3 and a molecular weight of 503.62 g/mol. Its IUPAC name is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[(E)-1-(4-methyl-1,2,5-oxadiazol-3-yl)prop-1-en-2-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[(E)-1-(4-methyl-1,2,5-oxadiazol-3-yl)prop-1-en-2-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID139397024
Molecular FormulaC30H34FN3O3
Molecular Weight503.62 g/mol
Exact Mass503.26
IUPAC Name5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[(E)-1-(4-methyl-1,2,5-oxadiazol-3-yl)prop-1-en-2-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESC/C(=C\c1nonc1C)C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc2CCC1
InChIInChI=1S/C30H34FN3O3/c1-20(17-29-21(2)32-37-33-29)27-6-3-5-23-18-24(35)9-12-28(23)30(27)22-7-10-25(11-8-22)36-26-13-16-34(19-26)15-4-14-31/h7-12,17-18,26,35H,3-6,13-16,19H2,1-2H3/b20-17+/t26-/m0/s1
InChIKeyZXFRANBPEJBKGF-GDNFTRMYSA-N
XLogP6.14
TPSA71.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[(E)-1-(4-methyl-1,2,5-oxadiazol-3-yl)prop-1-en-2-yl]-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-[(E)-1-(4-methyl-1,2,5-oxadiazol-3-yl)prop-1-en-2-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-[(E)-1-(4-methyl-1,2,5-oxadiazol-3-yl)prop-1-en-2-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 139397024) is 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[(E)-1-(4-methyl-1,2,5-oxadiazol-3-yl)prop-1-en-2-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-[(E)-1-(4-methyl-1,2,5-oxadiazol-3-yl)prop-1-en-2-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-[(E)-1-(4-methyl-1,2,5-oxadiazol-3-yl)prop-1-en-2-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is C/C(=C\c1nonc1C)C1=C(c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c2ccc(O)cc2CCC1.
What is the InChIKey of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[(E)-1-(4-methyl-1,2,5-oxadiazol-3-yl)prop-1-en-2-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is ZXFRANBPEJBKGF-GDNFTRMYSA-N. The full InChI is InChI=1S/C30H34FN3O3/c1-20(17-29-21(2)32-37-33-29)27-6-3-5-23-18-24(35)9-12-28(23)30(27)22-7-10-25(11-8-22)36-26-13-16-34(19-26)15-4-14-31/h7-12,17-18,26,35H,3-6,13-16,19H2,1-2H3/b20-17+/t26-/m0/s1.
What are the key properties of 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[(E)-1-(4-methyl-1,2,5-oxadiazol-3-yl)prop-1-en-2-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[(E)-1-(4-methyl-1,2,5-oxadiazol-3-yl)prop-1-en-2-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 503.62 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-[(E)-1-(4-methyl-1,2,5-oxadiazol-3-yl)prop-1-en-2-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 139397024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).