N-[2-(2,3-dihydrothiophen-2-yl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-methylbutanamide

C21H22FN3OS — CID 146743711

IUPACN-[2-(2,3-dihydrothiophen-2-yl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1nc2c(nc1C1CC=CS1)-c1ccc(F)cc1CC2
InChIInChI=1S/C21H22FN3OS/c1-3-12(2)21(26)25-20-19(17-5-4-10-27-17)24-18-15-8-7-14(22)11-13(15)6-9-16(18)23-20/h4,7-8,10-12,17H,3,5-6,9H2,1-2H3,(H,23,25,26)
InChIKeyRLOXSDLIWDHRCE-UHFFFAOYSA-N
MW383.49 g/mol
LogP5.06
Rot. Bonds4

About N-[2-(2,3-dihydrothiophen-2-yl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-methylbutanamide

N-[2-(2,3-dihydrothiophen-2-yl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-methylbutanamide (PubChem CID 146743711) has the molecular formula C21H22FN3OS and a molecular weight of 383.49 g/mol. Its IUPAC name is N-[2-(2,3-dihydrothiophen-2-yl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydrothiophen-2-yl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-methylbutanamide
PubChem CID146743711
Molecular FormulaC21H22FN3OS
Molecular Weight383.49 g/mol
Exact Mass383.15
IUPAC NameN-[2-(2,3-dihydrothiophen-2-yl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1nc2c(nc1C1CC=CS1)-c1ccc(F)cc1CC2
InChIInChI=1S/C21H22FN3OS/c1-3-12(2)21(26)25-20-19(17-5-4-10-27-17)24-18-15-8-7-14(22)11-13(15)6-9-16(18)23-20/h4,7-8,10-12,17H,3,5-6,9H2,1-2H3,(H,23,25,26)
InChIKeyRLOXSDLIWDHRCE-UHFFFAOYSA-N
XLogP5.06
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydrothiophen-2-yl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-methylbutanamide?
The IUPAC name of N-[2-(2,3-dihydrothiophen-2-yl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-methylbutanamide (CID 146743711) is N-[2-(2,3-dihydrothiophen-2-yl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-methylbutanamide.
What is the SMILES notation for N-[2-(2,3-dihydrothiophen-2-yl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-methylbutanamide?
The canonical SMILES for N-[2-(2,3-dihydrothiophen-2-yl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-methylbutanamide is CCC(C)C(=O)Nc1nc2c(nc1C1CC=CS1)-c1ccc(F)cc1CC2.
What is the InChIKey of N-[2-(2,3-dihydrothiophen-2-yl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-methylbutanamide?
The InChIKey is RLOXSDLIWDHRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3OS/c1-3-12(2)21(26)25-20-19(17-5-4-10-27-17)24-18-15-8-7-14(22)11-13(15)6-9-16(18)23-20/h4,7-8,10-12,17H,3,5-6,9H2,1-2H3,(H,23,25,26).
What are the key properties of N-[2-(2,3-dihydrothiophen-2-yl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-methylbutanamide?
N-[2-(2,3-dihydrothiophen-2-yl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-methylbutanamide has a molecular weight of 383.49 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydrothiophen-2-yl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-methylbutanamide is sourced from PubChem (CID 146743711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).