2-amino-5-fluoro-4-[5-fluoro-3-methoxy-1-[3-(2,3,4-trihydroxybutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C37H42F3N7O5S — CID 169201939

About 2-amino-5-fluoro-4-[5-fluoro-3-methoxy-1-[3-(2,3,4-trihydroxybutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

2-amino-5-fluoro-4-[5-fluoro-3-methoxy-1-[3-(2,3,4-trihydroxybutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 169201939) has the molecular formula C37H42F3N7O5S and a molecular weight of 753.85 g/mol. Its IUPAC name is 2-amino-5-fluoro-4-[5-fluoro-3-methoxy-1-[3-(2,3,4-trihydroxybutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 2-amino-5-fluoro-4-[5-fluoro-3-methoxy-1-[3-(2,3,4-trihydroxybutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 169201939
• Molecular Formula: C37H42F3N7O5S
• Molecular Weight: 753.85 g/mol
• Exact Mass: 753.29
• IUPAC Name: 2-amino-5-fluoro-4-[5-fluoro-3-methoxy-1-[3-(2,3,4-trihydroxybutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: COc1nc(N2C3CCC2CN(CC(O)C(O)CO)C3)c2c3c(c(-c4c(F)ccc5sc(N)c(C#N)c45)c(F)c2n1)COC3.FC1CC2CCCN2C1
• InChI: InChI=1S/C30H30F2N6O5S.C7H12FN/c1-42-30-35-27-24(29(36-30)38-13-2-3-14(38)8-37(7-13)9-19(40)20(41)10-39)17-12-43-11-16(17)23(26(27)32)25-18(31)4-5-21-22(25)15(6-33)28(34)44-21;8-6-4-7-2-1-3-9(7)5-6/h4-5,13-14,19-20,39-41H,2-3,7-12,34H2,1H3;6-7H,1-5H2
• InChIKey: GETDTDWXHCVFHA-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 164.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.85
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-fluoro-4-[5-fluoro-3-methoxy-1-[3-(2,3,4-trihydroxybutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 2-amino-5-fluoro-4-[5-fluoro-3-methoxy-1-[3-(2,3,4-trihydroxybutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 169201939) is 2-amino-5-fluoro-4-[5-fluoro-3-methoxy-1-[3-(2,3,4-trihydroxybutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 2-amino-5-fluoro-4-[5-fluoro-3-methoxy-1-[3-(2,3,4-trihydroxybutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 2-amino-5-fluoro-4-[5-fluoro-3-methoxy-1-[3-(2,3,4-trihydroxybutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COc1nc(N2C3CCC2CN(CC(O)C(O)CO)C3)c2c3c(c(-c4c(F)ccc5sc(N)c(C#N)c45)c(F)c2n1)COC3.FC1CC2CCCN2C1.

What is the InChIKey of 2-amino-5-fluoro-4-[5-fluoro-3-methoxy-1-[3-(2,3,4-trihydroxybutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is GETDTDWXHCVFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N6O5S.C7H12FN/c1-42-30-35-27-24(29(36-30)38-13-2-3-14(38)8-37(7-13)9-19(40)20(41)10-39)17-12-43-11-16(17)23(26(27)32)25-18(31)4-5-21-22(25)15(6-33)28(34)44-21;8-6-4-7-2-1-3-9(7)5-6/h4-5,13-14,19-20,39-41H,2-3,7-12,34H2,1H3;6-7H,1-5H2.

What are the key properties of 2-amino-5-fluoro-4-[5-fluoro-3-methoxy-1-[3-(2,3,4-trihydroxybutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

2-amino-5-fluoro-4-[5-fluoro-3-methoxy-1-[3-(2,3,4-trihydroxybutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 753.85 g/mol, XLogP of 3.84, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-fluoro-4-[5-fluoro-3-methoxy-1-[3-(2,3,4-trihydroxybutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 169201939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).