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

C20H22FN5O — CID 71731515

IUPAC2-[3-(tert-butylamino)-6-fluoro-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCc1nc2ccc(F)c(-c3cc4c([nH]3)CCNC4=O)c2nc1NC(C)(C)C
InChIInChI=1S/C20H22FN5O/c1-10-18(26-20(2,3)4)25-17-14(23-10)6-5-12(21)16(17)15-9-11-13(24-15)7-8-22-19(11)27/h5-6,9,24H,7-8H2,1-4H3,(H,22,27)(H,25,26)
InChIKeyYIZTXYBSHMFWTH-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.57
Rot. Bonds2

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

2-[3-(tert-butylamino)-6-fluoro-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 71731515) has the molecular formula C20H22FN5O and a molecular weight of 367.43 g/mol. Its IUPAC name is 2-[3-(tert-butylamino)-6-fluoro-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-[3-(tert-butylamino)-6-fluoro-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID71731515
Molecular FormulaC20H22FN5O
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC Name2-[3-(tert-butylamino)-6-fluoro-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCc1nc2ccc(F)c(-c3cc4c([nH]3)CCNC4=O)c2nc1NC(C)(C)C
InChIInChI=1S/C20H22FN5O/c1-10-18(26-20(2,3)4)25-17-14(23-10)6-5-12(21)16(17)15-9-11-13(24-15)7-8-22-19(11)27/h5-6,9,24H,7-8H2,1-4H3,(H,22,27)(H,25,26)
InChIKeyYIZTXYBSHMFWTH-UHFFFAOYSA-N
XLogP3.57
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(tert-butylamino)-6-fluoro-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 2-[3-(tert-butylamino)-6-fluoro-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 71731515) is 2-[3-(tert-butylamino)-6-fluoro-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-[3-(tert-butylamino)-6-fluoro-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 2-[3-(tert-butylamino)-6-fluoro-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is Cc1nc2ccc(F)c(-c3cc4c([nH]3)CCNC4=O)c2nc1NC(C)(C)C.
What is the InChIKey of 2-[3-(tert-butylamino)-6-fluoro-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is YIZTXYBSHMFWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O/c1-10-18(26-20(2,3)4)25-17-14(23-10)6-5-12(21)16(17)15-9-11-13(24-15)7-8-22-19(11)27/h5-6,9,24H,7-8H2,1-4H3,(H,22,27)(H,25,26).
What are the key properties of 2-[3-(tert-butylamino)-6-fluoro-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
2-[3-(tert-butylamino)-6-fluoro-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 367.43 g/mol, XLogP of 3.57, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(tert-butylamino)-6-fluoro-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 71731515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).