6-(2,1,3-benzoxadiazol-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)piperidin-3-yl]oxycyclohepta-1,3,6-trien-1-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

C32H34FN3O3 — CID 139397025

IUPAC6-(2,1,3-benzoxadiazol-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)piperidin-3-yl]oxycyclohepta-1,3,6-trien-1-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESOc1ccc2c(c1)CCCC(c1ccc3nonc3c1)=C2C1=CC=C(O[C@H]2CCCN(CCCF)C2)CC=C1
InChIInChI=1S/C32H34FN3O3/c33-16-4-18-36-17-3-8-27(21-36)38-26-7-1-5-22(10-13-26)32-28(24-11-15-30-31(20-24)35-39-34-30)9-2-6-23-19-25(37)12-14-29(23)32/h1,5,10-15,19-20,27,37H,2-4,6-9,16-18,21H2/t27-/m0/s1
InChIKeyHFDNBUIDCKXUMB-MHZLTWQESA-N
MW527.64 g/mol
LogP6.79
Rot. Bonds7

About 6-(2,1,3-benzoxadiazol-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)piperidin-3-yl]oxycyclohepta-1,3,6-trien-1-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

6-(2,1,3-benzoxadiazol-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)piperidin-3-yl]oxycyclohepta-1,3,6-trien-1-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 139397025) has the molecular formula C32H34FN3O3 and a molecular weight of 527.64 g/mol. Its IUPAC name is 6-(2,1,3-benzoxadiazol-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)piperidin-3-yl]oxycyclohepta-1,3,6-trien-1-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name6-(2,1,3-benzoxadiazol-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)piperidin-3-yl]oxycyclohepta-1,3,6-trien-1-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID139397025
Molecular FormulaC32H34FN3O3
Molecular Weight527.64 g/mol
Exact Mass527.26
IUPAC Name6-(2,1,3-benzoxadiazol-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)piperidin-3-yl]oxycyclohepta-1,3,6-trien-1-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESOc1ccc2c(c1)CCCC(c1ccc3nonc3c1)=C2C1=CC=C(O[C@H]2CCCN(CCCF)C2)CC=C1
InChIInChI=1S/C32H34FN3O3/c33-16-4-18-36-17-3-8-27(21-36)38-26-7-1-5-22(10-13-26)32-28(24-11-15-30-31(20-24)35-39-34-30)9-2-6-23-19-25(37)12-14-29(23)32/h1,5,10-15,19-20,27,37H,2-4,6-9,16-18,21H2/t27-/m0/s1
InChIKeyHFDNBUIDCKXUMB-MHZLTWQESA-N
XLogP6.79
TPSA71.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.64
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,1,3-benzoxadiazol-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)piperidin-3-yl]oxycyclohepta-1,3,6-trien-1-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The IUPAC name of 6-(2,1,3-benzoxadiazol-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)piperidin-3-yl]oxycyclohepta-1,3,6-trien-1-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 139397025) is 6-(2,1,3-benzoxadiazol-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)piperidin-3-yl]oxycyclohepta-1,3,6-trien-1-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.
What is the SMILES notation for 6-(2,1,3-benzoxadiazol-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)piperidin-3-yl]oxycyclohepta-1,3,6-trien-1-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The canonical SMILES for 6-(2,1,3-benzoxadiazol-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)piperidin-3-yl]oxycyclohepta-1,3,6-trien-1-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is Oc1ccc2c(c1)CCCC(c1ccc3nonc3c1)=C2C1=CC=C(O[C@H]2CCCN(CCCF)C2)CC=C1.
What is the InChIKey of 6-(2,1,3-benzoxadiazol-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)piperidin-3-yl]oxycyclohepta-1,3,6-trien-1-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is HFDNBUIDCKXUMB-MHZLTWQESA-N. The full InChI is InChI=1S/C32H34FN3O3/c33-16-4-18-36-17-3-8-27(21-36)38-26-7-1-5-22(10-13-26)32-28(24-11-15-30-31(20-24)35-39-34-30)9-2-6-23-19-25(37)12-14-29(23)32/h1,5,10-15,19-20,27,37H,2-4,6-9,16-18,21H2/t27-/m0/s1.
What are the key properties of 6-(2,1,3-benzoxadiazol-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)piperidin-3-yl]oxycyclohepta-1,3,6-trien-1-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
6-(2,1,3-benzoxadiazol-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)piperidin-3-yl]oxycyclohepta-1,3,6-trien-1-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 527.64 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,1,3-benzoxadiazol-5-yl)-5-[4-[(3S)-1-(3-fluoropropyl)piperidin-3-yl]oxycyclohepta-1,3,6-trien-1-yl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 139397025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).