(3R)-4-amino-N-(1,3-benzothiazol-6-ylmethyl)-N-(1-bicyclo[1.1.1]pentanyl)-7-fluoro-3-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide

C26H23FN4O2S — CID 171616304

IUPAC(3R)-4-amino-N-(1,3-benzothiazol-6-ylmethyl)-N-(1-bicyclo[1.1.1]pentanyl)-7-fluoro-3-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
SMILESC[C@H]1OCc2c1c(N)nc1cc(F)c(C(=O)N(Cc3ccc4ncsc4c3)C34CC(C3)C4)cc21
InChIInChI=1S/C26H23FN4O2S/c1-13-23-18(11-33-13)16-5-17(19(27)6-21(16)30-24(23)28)25(32)31(26-7-15(8-26)9-26)10-14-2-3-20-22(4-14)34-12-29-20/h2-6,12-13,15H,7-11H2,1H3,(H2,28,30)/t13-,15?,26?/m1/s1
InChIKeyLJSVUTVCHDINCT-FMXIYXTKSA-N
MW474.56 g/mol
LogP5.35
Rot. Bonds4

About (3R)-4-amino-N-(1,3-benzothiazol-6-ylmethyl)-N-(1-bicyclo[1.1.1]pentanyl)-7-fluoro-3-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide

(3R)-4-amino-N-(1,3-benzothiazol-6-ylmethyl)-N-(1-bicyclo[1.1.1]pentanyl)-7-fluoro-3-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide (PubChem CID 171616304) has the molecular formula C26H23FN4O2S and a molecular weight of 474.56 g/mol. Its IUPAC name is (3R)-4-amino-N-(1,3-benzothiazol-6-ylmethyl)-N-(1-bicyclo[1.1.1]pentanyl)-7-fluoro-3-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide.

Molecular Properties

Compound Name(3R)-4-amino-N-(1,3-benzothiazol-6-ylmethyl)-N-(1-bicyclo[1.1.1]pentanyl)-7-fluoro-3-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
PubChem CID171616304
Molecular FormulaC26H23FN4O2S
Molecular Weight474.56 g/mol
Exact Mass474.15
IUPAC Name(3R)-4-amino-N-(1,3-benzothiazol-6-ylmethyl)-N-(1-bicyclo[1.1.1]pentanyl)-7-fluoro-3-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
SMILESC[C@H]1OCc2c1c(N)nc1cc(F)c(C(=O)N(Cc3ccc4ncsc4c3)C34CC(C3)C4)cc21
InChIInChI=1S/C26H23FN4O2S/c1-13-23-18(11-33-13)16-5-17(19(27)6-21(16)30-24(23)28)25(32)31(26-7-15(8-26)9-26)10-14-2-3-20-22(4-14)34-12-29-20/h2-6,12-13,15H,7-11H2,1H3,(H2,28,30)/t13-,15?,26?/m1/s1
InChIKeyLJSVUTVCHDINCT-FMXIYXTKSA-N
XLogP5.35
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-4-amino-N-(1,3-benzothiazol-6-ylmethyl)-N-(1-bicyclo[1.1.1]pentanyl)-7-fluoro-3-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-amino-N-(1,3-benzothiazol-6-ylmethyl)-N-(1-bicyclo[1.1.1]pentanyl)-7-fluoro-3-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?
The IUPAC name of (3R)-4-amino-N-(1,3-benzothiazol-6-ylmethyl)-N-(1-bicyclo[1.1.1]pentanyl)-7-fluoro-3-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide (CID 171616304) is (3R)-4-amino-N-(1,3-benzothiazol-6-ylmethyl)-N-(1-bicyclo[1.1.1]pentanyl)-7-fluoro-3-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide.
What is the SMILES notation for (3R)-4-amino-N-(1,3-benzothiazol-6-ylmethyl)-N-(1-bicyclo[1.1.1]pentanyl)-7-fluoro-3-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?
The canonical SMILES for (3R)-4-amino-N-(1,3-benzothiazol-6-ylmethyl)-N-(1-bicyclo[1.1.1]pentanyl)-7-fluoro-3-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide is C[C@H]1OCc2c1c(N)nc1cc(F)c(C(=O)N(Cc3ccc4ncsc4c3)C34CC(C3)C4)cc21.
What is the InChIKey of (3R)-4-amino-N-(1,3-benzothiazol-6-ylmethyl)-N-(1-bicyclo[1.1.1]pentanyl)-7-fluoro-3-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?
The InChIKey is LJSVUTVCHDINCT-FMXIYXTKSA-N. The full InChI is InChI=1S/C26H23FN4O2S/c1-13-23-18(11-33-13)16-5-17(19(27)6-21(16)30-24(23)28)25(32)31(26-7-15(8-26)9-26)10-14-2-3-20-22(4-14)34-12-29-20/h2-6,12-13,15H,7-11H2,1H3,(H2,28,30)/t13-,15?,26?/m1/s1.
What are the key properties of (3R)-4-amino-N-(1,3-benzothiazol-6-ylmethyl)-N-(1-bicyclo[1.1.1]pentanyl)-7-fluoro-3-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?
(3R)-4-amino-N-(1,3-benzothiazol-6-ylmethyl)-N-(1-bicyclo[1.1.1]pentanyl)-7-fluoro-3-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide has a molecular weight of 474.56 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-amino-N-(1,3-benzothiazol-6-ylmethyl)-N-(1-bicyclo[1.1.1]pentanyl)-7-fluoro-3-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide is sourced from PubChem (CID 171616304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).