(3R)-4-amino-N-(1-bicyclo[1.1.1]pentanyl)-7-fluoro-3-methyl-N-[1-(2-methyl-1,3-benzothiazol-6-yl)ethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide

C28H27FN4O2S — CID 171616292

About (3R)-4-amino-N-(1-bicyclo[1.1.1]pentanyl)-7-fluoro-3-methyl-N-[1-(2-methyl-1,3-benzothiazol-6-yl)ethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide

(3R)-4-amino-N-(1-bicyclo[1.1.1]pentanyl)-7-fluoro-3-methyl-N-[1-(2-methyl-1,3-benzothiazol-6-yl)ethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide (PubChem CID 171616292) has the molecular formula C28H27FN4O2S and a molecular weight of 502.62 g/mol. Its IUPAC name is (3R)-4-amino-N-(1-bicyclo[1.1.1]pentanyl)-7-fluoro-3-methyl-N-[1-(2-methyl-1,3-benzothiazol-6-yl)ethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: (3R)-4-amino-N-(1-bicyclo[1.1.1]pentanyl)-7-fluoro-3-methyl-N-[1-(2-methyl-1,3-benzothiazol-6-yl)ethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
• PubChem CID: 171616292
• Molecular Formula: C28H27FN4O2S
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.18
• IUPAC Name: (3R)-4-amino-N-(1-bicyclo[1.1.1]pentanyl)-7-fluoro-3-methyl-N-[1-(2-methyl-1,3-benzothiazol-6-yl)ethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
• SMILES: Cc1nc2ccc(C(C)N(C(=O)c3cc4c5c(c(N)nc4cc3F)[C@@H](C)OC5)C34CC(C3)C4)cc2s1
• InChI: InChI=1S/C28H27FN4O2S/c1-13(17-4-5-22-24(6-17)36-15(3)31-22)33(28-9-16(10-28)11-28)27(34)19-7-18-20-12-35-14(2)25(20)26(30)32-23(18)8-21(19)29/h4-8,13-14,16H,9-12H2,1-3H3,(H2,30,32)/t13?,14-,16?,28?/m1/s1
• InChIKey: YIWJZTDBYKYRAB-VOIQQMEPSA-N
• XLogP: 6.22
• TPSA: 81.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-4-amino-N-(1-bicyclo[1.1.1]pentanyl)-7-fluoro-3-methyl-N-[1-(2-methyl-1,3-benzothiazol-6-yl)ethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?

The IUPAC name of (3R)-4-amino-N-(1-bicyclo[1.1.1]pentanyl)-7-fluoro-3-methyl-N-[1-(2-methyl-1,3-benzothiazol-6-yl)ethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide (CID 171616292) is (3R)-4-amino-N-(1-bicyclo[1.1.1]pentanyl)-7-fluoro-3-methyl-N-[1-(2-methyl-1,3-benzothiazol-6-yl)ethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide.

What is the SMILES notation for (3R)-4-amino-N-(1-bicyclo[1.1.1]pentanyl)-7-fluoro-3-methyl-N-[1-(2-methyl-1,3-benzothiazol-6-yl)ethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?

The canonical SMILES for (3R)-4-amino-N-(1-bicyclo[1.1.1]pentanyl)-7-fluoro-3-methyl-N-[1-(2-methyl-1,3-benzothiazol-6-yl)ethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide is Cc1nc2ccc(C(C)N(C(=O)c3cc4c5c(c(N)nc4cc3F)[C@@H](C)OC5)C34CC(C3)C4)cc2s1.

What is the InChIKey of (3R)-4-amino-N-(1-bicyclo[1.1.1]pentanyl)-7-fluoro-3-methyl-N-[1-(2-methyl-1,3-benzothiazol-6-yl)ethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?

The InChIKey is YIWJZTDBYKYRAB-VOIQQMEPSA-N. The full InChI is InChI=1S/C28H27FN4O2S/c1-13(17-4-5-22-24(6-17)36-15(3)31-22)33(28-9-16(10-28)11-28)27(34)19-7-18-20-12-35-14(2)25(20)26(30)32-23(18)8-21(19)29/h4-8,13-14,16H,9-12H2,1-3H3,(H2,30,32)/t13?,14-,16?,28?/m1/s1.

What are the key properties of (3R)-4-amino-N-(1-bicyclo[1.1.1]pentanyl)-7-fluoro-3-methyl-N-[1-(2-methyl-1,3-benzothiazol-6-yl)ethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?

(3R)-4-amino-N-(1-bicyclo[1.1.1]pentanyl)-7-fluoro-3-methyl-N-[1-(2-methyl-1,3-benzothiazol-6-yl)ethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide has a molecular weight of 502.62 g/mol, XLogP of 6.22, 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-bicyclo[1.1.1]pentanyl)-7-fluoro-3-methyl-N-[1-(2-methyl-1,3-benzothiazol-6-yl)ethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide is sourced from PubChem (CID 171616292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).