(6S)-2-[3-(tert-butylamino)-6-fluoro-2-methylquinoxalin-5-yl]-6-methyl-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one

C20H22FN5O — CID 71731782

IUPAC(6S)-2-[3-(tert-butylamino)-6-fluoro-2-methylquinoxalin-5-yl]-6-methyl-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one
SMILESCc1nc2ccc(F)c(-c3cc4c([nH]3)[C@H](C)NC4=O)c2nc1NC(C)(C)C
InChIInChI=1S/C20H22FN5O/c1-9-16-11(19(27)23-9)8-14(24-16)15-12(21)6-7-13-17(15)25-18(10(2)22-13)26-20(3,4)5/h6-9,24H,1-5H3,(H,23,27)(H,25,26)/t9-/m0/s1
InChIKeyGPGQKMLTKINISD-VIFPVBQESA-N
MW367.43 g/mol
LogP4.09
Rot. Bonds2

About (6S)-2-[3-(tert-butylamino)-6-fluoro-2-methylquinoxalin-5-yl]-6-methyl-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one

(6S)-2-[3-(tert-butylamino)-6-fluoro-2-methylquinoxalin-5-yl]-6-methyl-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one (PubChem CID 71731782) has the molecular formula C20H22FN5O and a molecular weight of 367.43 g/mol. Its IUPAC name is (6S)-2-[3-(tert-butylamino)-6-fluoro-2-methylquinoxalin-5-yl]-6-methyl-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one.

Molecular Properties

Compound Name(6S)-2-[3-(tert-butylamino)-6-fluoro-2-methylquinoxalin-5-yl]-6-methyl-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one
PubChem CID71731782
Molecular FormulaC20H22FN5O
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC Name(6S)-2-[3-(tert-butylamino)-6-fluoro-2-methylquinoxalin-5-yl]-6-methyl-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one
SMILESCc1nc2ccc(F)c(-c3cc4c([nH]3)[C@H](C)NC4=O)c2nc1NC(C)(C)C
InChIInChI=1S/C20H22FN5O/c1-9-16-11(19(27)23-9)8-14(24-16)15-12(21)6-7-13-17(15)25-18(10(2)22-13)26-20(3,4)5/h6-9,24H,1-5H3,(H,23,27)(H,25,26)/t9-/m0/s1
InChIKeyGPGQKMLTKINISD-VIFPVBQESA-N
XLogP4.09
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 ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-[3-(tert-butylamino)-6-fluoro-2-methylquinoxalin-5-yl]-6-methyl-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one?
The IUPAC name of (6S)-2-[3-(tert-butylamino)-6-fluoro-2-methylquinoxalin-5-yl]-6-methyl-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one (CID 71731782) is (6S)-2-[3-(tert-butylamino)-6-fluoro-2-methylquinoxalin-5-yl]-6-methyl-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one.
What is the SMILES notation for (6S)-2-[3-(tert-butylamino)-6-fluoro-2-methylquinoxalin-5-yl]-6-methyl-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one?
The canonical SMILES for (6S)-2-[3-(tert-butylamino)-6-fluoro-2-methylquinoxalin-5-yl]-6-methyl-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one is Cc1nc2ccc(F)c(-c3cc4c([nH]3)[C@H](C)NC4=O)c2nc1NC(C)(C)C.
What is the InChIKey of (6S)-2-[3-(tert-butylamino)-6-fluoro-2-methylquinoxalin-5-yl]-6-methyl-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one?
The InChIKey is GPGQKMLTKINISD-VIFPVBQESA-N. The full InChI is InChI=1S/C20H22FN5O/c1-9-16-11(19(27)23-9)8-14(24-16)15-12(21)6-7-13-17(15)25-18(10(2)22-13)26-20(3,4)5/h6-9,24H,1-5H3,(H,23,27)(H,25,26)/t9-/m0/s1.
What are the key properties of (6S)-2-[3-(tert-butylamino)-6-fluoro-2-methylquinoxalin-5-yl]-6-methyl-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one?
(6S)-2-[3-(tert-butylamino)-6-fluoro-2-methylquinoxalin-5-yl]-6-methyl-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one has a molecular weight of 367.43 g/mol, XLogP of 4.09, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-[3-(tert-butylamino)-6-fluoro-2-methylquinoxalin-5-yl]-6-methyl-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one is sourced from PubChem (CID 71731782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).