(3-fluoro-2-methoxyphenyl)-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C22H21FN4O2 — CID 90411991

IUPAC(3-fluoro-2-methoxyphenyl)-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCOc1c(F)cccc1C(=O)N1C2CCC1C(Nc1cnc3ccccc3n1)C2
InChIInChI=1S/C22H21FN4O2/c1-29-21-14(5-4-6-15(21)23)22(28)27-13-9-10-19(27)18(11-13)26-20-12-24-16-7-2-3-8-17(16)25-20/h2-8,12-13,18-19H,9-11H2,1H3,(H,25,26)
InChIKeyWDWJBCVEGBXLTA-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.64
Rot. Bonds4

About (3-fluoro-2-methoxyphenyl)-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone

(3-fluoro-2-methoxyphenyl)-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90411991) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is (3-fluoro-2-methoxyphenyl)-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-2-methoxyphenyl)-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90411991
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name(3-fluoro-2-methoxyphenyl)-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCOc1c(F)cccc1C(=O)N1C2CCC1C(Nc1cnc3ccccc3n1)C2
InChIInChI=1S/C22H21FN4O2/c1-29-21-14(5-4-6-15(21)23)22(28)27-13-9-10-19(27)18(11-13)26-20-12-24-16-7-2-3-8-17(16)25-20/h2-8,12-13,18-19H,9-11H2,1H3,(H,25,26)
InChIKeyWDWJBCVEGBXLTA-UHFFFAOYSA-N
XLogP3.64
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-methoxyphenyl)-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of (3-fluoro-2-methoxyphenyl)-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90411991) is (3-fluoro-2-methoxyphenyl)-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for (3-fluoro-2-methoxyphenyl)-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for (3-fluoro-2-methoxyphenyl)-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone is COc1c(F)cccc1C(=O)N1C2CCC1C(Nc1cnc3ccccc3n1)C2.
What is the InChIKey of (3-fluoro-2-methoxyphenyl)-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is WDWJBCVEGBXLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-29-21-14(5-4-6-15(21)23)22(28)27-13-9-10-19(27)18(11-13)26-20-12-24-16-7-2-3-8-17(16)25-20/h2-8,12-13,18-19H,9-11H2,1H3,(H,25,26).
What are the key properties of (3-fluoro-2-methoxyphenyl)-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
(3-fluoro-2-methoxyphenyl)-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 392.43 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-methoxyphenyl)-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90411991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).