[1-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]azetidin-3-yl]-pyrrolidin-1-ylmethanone

C23H22N6O2 — CID 144716980

IUPAC[1-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]azetidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESNc1nc2cc(-c3ccc4ncc(N5CC(C(=O)N6CCCC6)C5)nc4c3)ccc2o1
InChIInChI=1S/C23H22N6O2/c24-23-27-19-10-15(4-6-20(19)31-23)14-3-5-17-18(9-14)26-21(11-25-17)29-12-16(13-29)22(30)28-7-1-2-8-28/h3-6,9-11,16H,1-2,7-8,12-13H2,(H2,24,27)
InChIKeyLZTLBCDHCYWMSQ-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.08
Rot. Bonds3

About [1-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]azetidin-3-yl]-pyrrolidin-1-ylmethanone

[1-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]azetidin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 144716980) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is [1-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]azetidin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]azetidin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID144716980
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name[1-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]azetidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESNc1nc2cc(-c3ccc4ncc(N5CC(C(=O)N6CCCC6)C5)nc4c3)ccc2o1
InChIInChI=1S/C23H22N6O2/c24-23-27-19-10-15(4-6-20(19)31-23)14-3-5-17-18(9-14)26-21(11-25-17)29-12-16(13-29)22(30)28-7-1-2-8-28/h3-6,9-11,16H,1-2,7-8,12-13H2,(H2,24,27)
InChIKeyLZTLBCDHCYWMSQ-UHFFFAOYSA-N
XLogP3.08
TPSA101.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[3-(3-pyrrolidin-1-ylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine
CID 70798676
1-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]-N-cyclopropylazetidine-3-carboxamide
CID 70798840
5-[3-(3-methylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine
CID 144716966
[4-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
CID 70798675
(3S)-1-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]pyrrolidin-3-ol
CID 70798709
5-[3-[3-(4,4-dihydroxypiperazin-4-ium-1-yl)azetidin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine
CID 123394826
5-[3-(4-pyrazol-1-ylpiperidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine
CID 70798763
5-(6-morpholin-4-yl-1,5-naphthyridin-3-yl)-1,3-benzoxazol-2-amine
CID 54675302
2-(dimethylamino)acetaldehyde;5-[3-(4-methylpiperazin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine
CID 144716901
[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 70798533
morpholin-4-yl-(1-quinoxalin-2-ylazetidin-3-yl)methanone
CID 163353090
piperidin-1-yl-[3-(3-piperidin-1-ylquinoxalin-6-yl)phenyl]methanone
CID 67035179

Frequently Asked Questions

What is the IUPAC name of [1-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]azetidin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]azetidin-3-yl]-pyrrolidin-1-ylmethanone (CID 144716980) is [1-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]azetidin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]azetidin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]azetidin-3-yl]-pyrrolidin-1-ylmethanone is Nc1nc2cc(-c3ccc4ncc(N5CC(C(=O)N6CCCC6)C5)nc4c3)ccc2o1.
What is the InChIKey of [1-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]azetidin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is LZTLBCDHCYWMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c24-23-27-19-10-15(4-6-20(19)31-23)14-3-5-17-18(9-14)26-21(11-25-17)29-12-16(13-29)22(30)28-7-1-2-8-28/h3-6,9-11,16H,1-2,7-8,12-13H2,(H2,24,27).
What are the key properties of [1-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]azetidin-3-yl]-pyrrolidin-1-ylmethanone?
[1-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]azetidin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 414.47 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]azetidin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 144716980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).