7-(4-azido-3-methylbutyl)-2-(3-fluoro-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C21H22FN7O — CID 90035119

IUPAC7-(4-azido-3-methylbutyl)-2-(3-fluoro-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCc1nc2cccc(-c3cc4c([nH]3)C(CCC(C)CN=[N+]=[N-])CNC4=O)c2nc1F
InChIInChI=1S/C21H22FN7O/c1-11(9-25-29-23)6-7-13-10-24-21(30)15-8-17(27-18(13)15)14-4-3-5-16-19(14)28-20(22)12(2)26-16/h3-5,8,11,13,27H,6-7,9-10H2,1-2H3,(H,24,30)
InChIKeyXHVSCJJVOZGPOV-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.63
Rot. Bonds6

About 7-(4-azido-3-methylbutyl)-2-(3-fluoro-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

7-(4-azido-3-methylbutyl)-2-(3-fluoro-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 90035119) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is 7-(4-azido-3-methylbutyl)-2-(3-fluoro-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name7-(4-azido-3-methylbutyl)-2-(3-fluoro-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID90035119
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC Name7-(4-azido-3-methylbutyl)-2-(3-fluoro-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCc1nc2cccc(-c3cc4c([nH]3)C(CCC(C)CN=[N+]=[N-])CNC4=O)c2nc1F
InChIInChI=1S/C21H22FN7O/c1-11(9-25-29-23)6-7-13-10-24-21(30)15-8-17(27-18(13)15)14-4-3-5-16-19(14)28-20(22)12(2)26-16/h3-5,8,11,13,27H,6-7,9-10H2,1-2H3,(H,24,30)
InChIKeyXHVSCJJVOZGPOV-UHFFFAOYSA-N
XLogP4.63
TPSA119.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-azido-3-methylbutyl)-2-(3-fluoro-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 7-(4-azido-3-methylbutyl)-2-(3-fluoro-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 90035119) is 7-(4-azido-3-methylbutyl)-2-(3-fluoro-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 7-(4-azido-3-methylbutyl)-2-(3-fluoro-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 7-(4-azido-3-methylbutyl)-2-(3-fluoro-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is Cc1nc2cccc(-c3cc4c([nH]3)C(CCC(C)CN=[N+]=[N-])CNC4=O)c2nc1F.
What is the InChIKey of 7-(4-azido-3-methylbutyl)-2-(3-fluoro-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is XHVSCJJVOZGPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O/c1-11(9-25-29-23)6-7-13-10-24-21(30)15-8-17(27-18(13)15)14-4-3-5-16-19(14)28-20(22)12(2)26-16/h3-5,8,11,13,27H,6-7,9-10H2,1-2H3,(H,24,30).
What are the key properties of 7-(4-azido-3-methylbutyl)-2-(3-fluoro-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
7-(4-azido-3-methylbutyl)-2-(3-fluoro-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 407.45 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-azido-3-methylbutyl)-2-(3-fluoro-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 90035119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).