4-amino-7-fluoro-N-methyl-N-[(3S)-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide

C27H21F6N3O3S — CID 171432236

About 4-amino-7-fluoro-N-methyl-N-[(3S)-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide

4-amino-7-fluoro-N-methyl-N-[(3S)-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide (PubChem CID 171432236) has the molecular formula C27H21F6N3O3S and a molecular weight of 581.54 g/mol. Its IUPAC name is 4-amino-7-fluoro-N-methyl-N-[(3S)-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: 4-amino-7-fluoro-N-methyl-N-[(3S)-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
• PubChem CID: 171432236
• Molecular Formula: C27H21F6N3O3S
• Molecular Weight: 581.54 g/mol
• Exact Mass: 581.12
• IUPAC Name: 4-amino-7-fluoro-N-methyl-N-[(3S)-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
• SMILES: CN(C(=O)c1cc2c3c(c(N)nc2cc1F)COC3)[C@@H]1COc2cc(-c3ccc(S(F)(F)(F)(F)F)cc3)ccc21
• InChI: InChI=1S/C27H21F6N3O3S/c1-36(27(37)19-9-18-20-11-38-12-21(20)26(34)35-23(18)10-22(19)28)24-13-39-25-8-15(4-7-17(24)25)14-2-5-16(6-3-14)40(29,30,31,32)33/h2-10,24H,11-13H2,1H3,(H2,34,35)/t24-/m1/s1
• InChIKey: QQLHHWMQMUDZHB-XMMPIXPASA-N
• XLogP: 7.52
• TPSA: 77.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.54
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-fluoro-N-methyl-N-[(3S)-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?

The IUPAC name of 4-amino-7-fluoro-N-methyl-N-[(3S)-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide (CID 171432236) is 4-amino-7-fluoro-N-methyl-N-[(3S)-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide.

What is the SMILES notation for 4-amino-7-fluoro-N-methyl-N-[(3S)-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?

The canonical SMILES for 4-amino-7-fluoro-N-methyl-N-[(3S)-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide is CN(C(=O)c1cc2c3c(c(N)nc2cc1F)COC3)[C@@H]1COc2cc(-c3ccc(S(F)(F)(F)(F)F)cc3)ccc21.

What is the InChIKey of 4-amino-7-fluoro-N-methyl-N-[(3S)-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?

The InChIKey is QQLHHWMQMUDZHB-XMMPIXPASA-N. The full InChI is InChI=1S/C27H21F6N3O3S/c1-36(27(37)19-9-18-20-11-38-12-21(20)26(34)35-23(18)10-22(19)28)24-13-39-25-8-15(4-7-17(24)25)14-2-5-16(6-3-14)40(29,30,31,32)33/h2-10,24H,11-13H2,1H3,(H2,34,35)/t24-/m1/s1.

What are the key properties of 4-amino-7-fluoro-N-methyl-N-[(3S)-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?

4-amino-7-fluoro-N-methyl-N-[(3S)-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide has a molecular weight of 581.54 g/mol, XLogP of 7.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-7-fluoro-N-methyl-N-[(3S)-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide is sourced from PubChem (CID 171432236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).