6-[5-[1-[(1R,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol

C22H19FN4O — CID 154677020

IUPAC6-[5-[1-[(1R,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol
SMILESC=C(c1cnc(-c2cc3ccncc3cc2O)cn1)[C@H]1C[C@@H]2C=C[C@@H](N2)[C@@H]1F
InChIInChI=1S/C22H19FN4O/c1-12(16-8-15-2-3-18(27-15)22(16)23)19-10-26-20(11-25-19)17-6-13-4-5-24-9-14(13)7-21(17)28/h2-7,9-11,15-16,18,22,27-28H,1,8H2/t15-,16+,18+,22+/m0/s1
InChIKeyKQLDKSMZBKONTD-FIQUECFISA-N
MW374.42 g/mol
LogP3.67
Rot. Bonds3

About 6-[5-[1-[(1R,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol

6-[5-[1-[(1R,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol (PubChem CID 154677020) has the molecular formula C22H19FN4O and a molecular weight of 374.42 g/mol. Its IUPAC name is 6-[5-[1-[(1R,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol.

Molecular Properties

Compound Name6-[5-[1-[(1R,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol
PubChem CID154677020
Molecular FormulaC22H19FN4O
Molecular Weight374.42 g/mol
Exact Mass374.15
IUPAC Name6-[5-[1-[(1R,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol
SMILESC=C(c1cnc(-c2cc3ccncc3cc2O)cn1)[C@H]1C[C@@H]2C=C[C@@H](N2)[C@@H]1F
InChIInChI=1S/C22H19FN4O/c1-12(16-8-15-2-3-18(27-15)22(16)23)19-10-26-20(11-25-19)17-6-13-4-5-24-9-14(13)7-21(17)28/h2-7,9-11,15-16,18,22,27-28H,1,8H2/t15-,16+,18+,22+/m0/s1
InChIKeyKQLDKSMZBKONTD-FIQUECFISA-N
XLogP3.67
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[5-[1-[(1R,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol with MolForge

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Related Compounds

4-[5-(Piperidin-3-ylamino)isoquinolin-7-yl]phenol
CID 156018227
4-Methyl-2-[(quinolin-3-ylamino)methyl]phenol
CID 951116
1-(Quinolin-3-ylaminomethyl)-naphthalen-2-ol
CID 951184
2-[5-(Piperidin-3-ylamino)isoquinolin-7-yl]phenol
CID 156021311
6-[(4-Fluorophenyl)-piperidin-1-ylmethyl]isoquinolin-5-ol
CID 162656852
Cyto2H9
CID 2803819
5-[(4-Fluorophenyl)-piperidin-1-ylmethyl]isoquinolin-6-ol
CID 162646552
8-[(4-Fluorophenyl)-piperidin-1-ylmethyl]isoquinolin-7-ol
CID 162652991
3-[2-[(2R)-piperidin-2-yl]ethyl]-5-quinoxalin-2-ylphenol
CID 95476736
6-((4-Ethylpiperazin-1-yl)(4-(trifluoromethyl)phenyl)methyl)isoquinolin-5-ol
CID 74538682
6-[(4-Ethylpiperazin-1-yl)-(4-fluorophenyl)methyl]isoquinolin-5-ol
CID 76072829
6-(2,6-Dimethyl-3-pyridinyl)-2-[5-(2-fluorophenyl)-2-pyridinyl]-3-methylphenol
CID 137017474

Frequently Asked Questions

What is the IUPAC name of 6-[5-[1-[(1R,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol?
The IUPAC name of 6-[5-[1-[(1R,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol (CID 154677020) is 6-[5-[1-[(1R,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol.
What is the SMILES notation for 6-[5-[1-[(1R,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol?
The canonical SMILES for 6-[5-[1-[(1R,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol is C=C(c1cnc(-c2cc3ccncc3cc2O)cn1)[C@H]1C[C@@H]2C=C[C@@H](N2)[C@@H]1F.
What is the InChIKey of 6-[5-[1-[(1R,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol?
The InChIKey is KQLDKSMZBKONTD-FIQUECFISA-N. The full InChI is InChI=1S/C22H19FN4O/c1-12(16-8-15-2-3-18(27-15)22(16)23)19-10-26-20(11-25-19)17-6-13-4-5-24-9-14(13)7-21(17)28/h2-7,9-11,15-16,18,22,27-28H,1,8H2/t15-,16+,18+,22+/m0/s1.
What are the key properties of 6-[5-[1-[(1R,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol?
6-[5-[1-[(1R,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol has a molecular weight of 374.42 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[1-[(1R,2R,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]isoquinolin-7-ol is sourced from PubChem (CID 154677020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).