4-amino-7-fluoro-N-methyl-N-[(3R)-6-methylsulfonyl-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide

C22H20FN3O5S — CID 164867071

IUPAC4-amino-7-fluoro-N-methyl-N-[(3R)-6-methylsulfonyl-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
SMILESCN(C(=O)c1cc2c3c(c(N)nc2cc1F)COC3)[C@H]1COc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C22H20FN3O5S/c1-26(19-10-31-20-5-11(32(2,28)29)3-4-12(19)20)22(27)14-6-13-15-8-30-9-16(15)21(24)25-18(13)7-17(14)23/h3-7,19H,8-10H2,1-2H3,(H2,24,25)/t19-/m0/s1
InChIKeyXCGGWPFIYDWYRD-IBGZPJMESA-N
MW457.48 g/mol
LogP2.60
Rot. Bonds3

About 4-amino-7-fluoro-N-methyl-N-[(3R)-6-methylsulfonyl-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide

4-amino-7-fluoro-N-methyl-N-[(3R)-6-methylsulfonyl-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide (PubChem CID 164867071) has the molecular formula C22H20FN3O5S and a molecular weight of 457.48 g/mol. Its IUPAC name is 4-amino-7-fluoro-N-methyl-N-[(3R)-6-methylsulfonyl-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-7-fluoro-N-methyl-N-[(3R)-6-methylsulfonyl-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
PubChem CID164867071
Molecular FormulaC22H20FN3O5S
Molecular Weight457.48 g/mol
Exact Mass457.11
IUPAC Name4-amino-7-fluoro-N-methyl-N-[(3R)-6-methylsulfonyl-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
SMILESCN(C(=O)c1cc2c3c(c(N)nc2cc1F)COC3)[C@H]1COc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C22H20FN3O5S/c1-26(19-10-31-20-5-11(32(2,28)29)3-4-12(19)20)22(27)14-6-13-15-8-30-9-16(15)21(24)25-18(13)7-17(14)23/h3-7,19H,8-10H2,1-2H3,(H2,24,25)/t19-/m0/s1
InChIKeyXCGGWPFIYDWYRD-IBGZPJMESA-N
XLogP2.60
TPSA111.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-amino-7-fluoro-N-methyl-N-[(3R)-6-methylsulfonyl-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-fluoro-N-methyl-N-[(3R)-6-methylsulfonyl-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-[(3R)-6-methylsulfonyl-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide (CID 164867071) is 4-amino-7-fluoro-N-methyl-N-[(3R)-6-methylsulfonyl-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-[(3R)-6-methylsulfonyl-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-[(3R)-6-methylsulfonyl-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(S(C)(=O)=O)ccc21.
What is the InChIKey of 4-amino-7-fluoro-N-methyl-N-[(3R)-6-methylsulfonyl-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?
The InChIKey is XCGGWPFIYDWYRD-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20FN3O5S/c1-26(19-10-31-20-5-11(32(2,28)29)3-4-12(19)20)22(27)14-6-13-15-8-30-9-16(15)21(24)25-18(13)7-17(14)23/h3-7,19H,8-10H2,1-2H3,(H2,24,25)/t19-/m0/s1.
What are the key properties of 4-amino-7-fluoro-N-methyl-N-[(3R)-6-methylsulfonyl-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?
4-amino-7-fluoro-N-methyl-N-[(3R)-6-methylsulfonyl-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide has a molecular weight of 457.48 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-fluoro-N-methyl-N-[(3R)-6-methylsulfonyl-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide is sourced from PubChem (CID 164867071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).