(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

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

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Related Compounds

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US10800761, Example 1
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US8653087, III-33
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US8653087, III-41
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US8653087, III-564
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N-[[4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 146530326
2,6-Dimethoxy-N-((1S,2S)-2-(quinoxalin-2-ylamino)cyclopentyl)benzamide
CID 122438624
2-methoxy-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]benzamide
CID 751281
N-(2-cyclohexyl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl)-2-methoxybenzamide
CID 1512074
N-[(2-methoxyphenyl)methyl]-1-pyrrolo[1,2-a]quinoxalin-4-ylpiperidine-3-carboxamide
CID 16018136

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).