1-[2-(3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol

C28H33FN4O2 — CID 134195253

IUPAC1-[2-(3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol
SMILESOC(CC1c2c(F)cccc2-c2cncn21)C12CC3CC(C1)N(C1=NC4CCCCC4O1)C(C3)C2
InChIInChI=1S/C28H33FN4O2/c29-20-5-3-4-19-23-14-30-15-32(23)22(26(19)20)10-25(34)28-11-16-8-17(12-28)33(18(9-16)13-28)27-31-21-6-1-2-7-24(21)35-27/h3-5,14-18,21-22,24-25,34H,1-2,6-13H2
InChIKeyRQNBIYYLHQNNAI-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.67
Rot. Bonds3

About 1-[2-(3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol

1-[2-(3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol (PubChem CID 134195253) has the molecular formula C28H33FN4O2 and a molecular weight of 476.60 g/mol. Its IUPAC name is 1-[2-(3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol.

Molecular Properties

Compound Name1-[2-(3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol
PubChem CID134195253
Molecular FormulaC28H33FN4O2
Molecular Weight476.60 g/mol
Exact Mass476.26
IUPAC Name1-[2-(3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol
SMILESOC(CC1c2c(F)cccc2-c2cncn21)C12CC3CC(C1)N(C1=NC4CCCCC4O1)C(C3)C2
InChIInChI=1S/C28H33FN4O2/c29-20-5-3-4-19-23-14-30-15-32(23)22(26(19)20)10-25(34)28-11-16-8-17(12-28)33(18(9-16)13-28)27-31-21-6-1-2-7-24(21)35-27/h3-5,14-18,21-22,24-25,34H,1-2,6-13H2
InChIKeyRQNBIYYLHQNNAI-UHFFFAOYSA-N
XLogP4.67
TPSA62.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-(3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol?
The IUPAC name of 1-[2-(3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol (CID 134195253) is 1-[2-(3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol.
What is the SMILES notation for 1-[2-(3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol?
The canonical SMILES for 1-[2-(3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol is OC(CC1c2c(F)cccc2-c2cncn21)C12CC3CC(C1)N(C1=NC4CCCCC4O1)C(C3)C2.
What is the InChIKey of 1-[2-(3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol?
The InChIKey is RQNBIYYLHQNNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O2/c29-20-5-3-4-19-23-14-30-15-32(23)22(26(19)20)10-25(34)28-11-16-8-17(12-28)33(18(9-16)13-28)27-31-21-6-1-2-7-24(21)35-27/h3-5,14-18,21-22,24-25,34H,1-2,6-13H2.
What are the key properties of 1-[2-(3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol?
1-[2-(3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol has a molecular weight of 476.60 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol is sourced from PubChem (CID 134195253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).