1-[(1R,5S)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(isoquinolin-5-ylmethoxy)ethanone

C23H23FN4O2 — CID 166003254

IUPAC1-[(1R,5S)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(isoquinolin-5-ylmethoxy)ethanone
SMILESO=C(COCc1cccc2cnccc12)N1C[C@H]2CC[C@@H](C1)N2c1ccc(F)cn1
InChIInChI=1S/C23H23FN4O2/c24-18-4-7-22(26-11-18)28-19-5-6-20(28)13-27(12-19)23(29)15-30-14-17-3-1-2-16-10-25-9-8-21(16)17/h1-4,7-11,19-20H,5-6,12-15H2/t19-,20+
InChIKeyNNFVEHRZJBPMDN-BGYRXZFFSA-N
MW406.46 g/mol
LogP3.17
Rot. Bonds5

About 1-[(1R,5S)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(isoquinolin-5-ylmethoxy)ethanone

1-[(1R,5S)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(isoquinolin-5-ylmethoxy)ethanone (PubChem CID 166003254) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is 1-[(1R,5S)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(isoquinolin-5-ylmethoxy)ethanone.

Molecular Properties

Compound Name1-[(1R,5S)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(isoquinolin-5-ylmethoxy)ethanone
PubChem CID166003254
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name1-[(1R,5S)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(isoquinolin-5-ylmethoxy)ethanone
SMILESO=C(COCc1cccc2cnccc12)N1C[C@H]2CC[C@@H](C1)N2c1ccc(F)cn1
InChIInChI=1S/C23H23FN4O2/c24-18-4-7-22(26-11-18)28-19-5-6-20(28)13-27(12-19)23(29)15-30-14-17-3-1-2-16-10-25-9-8-21(16)17/h1-4,7-11,19-20H,5-6,12-15H2/t19-,20+
InChIKeyNNFVEHRZJBPMDN-BGYRXZFFSA-N
XLogP3.17
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(isoquinolin-5-ylmethoxy)ethanone?
The IUPAC name of 1-[(1R,5S)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(isoquinolin-5-ylmethoxy)ethanone (CID 166003254) is 1-[(1R,5S)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(isoquinolin-5-ylmethoxy)ethanone.
What is the SMILES notation for 1-[(1R,5S)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(isoquinolin-5-ylmethoxy)ethanone?
The canonical SMILES for 1-[(1R,5S)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(isoquinolin-5-ylmethoxy)ethanone is O=C(COCc1cccc2cnccc12)N1C[C@H]2CC[C@@H](C1)N2c1ccc(F)cn1.
What is the InChIKey of 1-[(1R,5S)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(isoquinolin-5-ylmethoxy)ethanone?
The InChIKey is NNFVEHRZJBPMDN-BGYRXZFFSA-N. The full InChI is InChI=1S/C23H23FN4O2/c24-18-4-7-22(26-11-18)28-19-5-6-20(28)13-27(12-19)23(29)15-30-14-17-3-1-2-16-10-25-9-8-21(16)17/h1-4,7-11,19-20H,5-6,12-15H2/t19-,20+.
What are the key properties of 1-[(1R,5S)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(isoquinolin-5-ylmethoxy)ethanone?
1-[(1R,5S)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(isoquinolin-5-ylmethoxy)ethanone has a molecular weight of 406.46 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-8-(5-fluoro-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(isoquinolin-5-ylmethoxy)ethanone is sourced from PubChem (CID 166003254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).