2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzofuran-3-carbonitrile

C34H34F3N7O3 — CID 169201845

About 2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzofuran-3-carbonitrile

2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzofuran-3-carbonitrile (PubChem CID 169201845) has the molecular formula C34H34F3N7O3 and a molecular weight of 645.69 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzofuran-3-carbonitrile
• PubChem CID: 169201845
• Molecular Formula: C34H34F3N7O3
• Molecular Weight: 645.69 g/mol
• Exact Mass: 645.27
• IUPAC Name: 2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzofuran-3-carbonitrile
• SMILES: CN1CC2CCC(C1)N2c1nc(OC[C@@]23CCCN2CC(F)C3)nc2c(F)c(-c3ccc(F)c4oc(N)c(C#N)c34)c3c(c12)COC3
• InChI: InChI=1S/C34H34F3N7O3/c1-42-12-18-3-4-19(13-42)44(18)32-27-23-15-45-14-22(23)25(20-5-6-24(36)30-26(20)21(10-38)31(39)47-30)28(37)29(27)40-33(41-32)46-16-34-7-2-8-43(34)11-17(35)9-34/h5-6,17-19H,2-4,7-9,11-16,39H2,1H3/t17?,18?,19?,34-/m0/s1
• InChIKey: DKFSESSANOCAEA-BMNFRHPFSA-N
• XLogP: 5.04
• TPSA: 116.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.69
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzofuran-3-carbonitrile?

The IUPAC name of 2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzofuran-3-carbonitrile (CID 169201845) is 2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzofuran-3-carbonitrile.

What is the SMILES notation for 2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzofuran-3-carbonitrile?

The canonical SMILES for 2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzofuran-3-carbonitrile is CN1CC2CCC(C1)N2c1nc(OC[C@@]23CCCN2CC(F)C3)nc2c(F)c(-c3ccc(F)c4oc(N)c(C#N)c34)c3c(c12)COC3.

What is the InChIKey of 2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzofuran-3-carbonitrile?

The InChIKey is DKFSESSANOCAEA-BMNFRHPFSA-N. The full InChI is InChI=1S/C34H34F3N7O3/c1-42-12-18-3-4-19(13-42)44(18)32-27-23-15-45-14-22(23)25(20-5-6-24(36)30-26(20)21(10-38)31(39)47-30)28(37)29(27)40-33(41-32)46-16-34-7-2-8-43(34)11-17(35)9-34/h5-6,17-19H,2-4,7-9,11-16,39H2,1H3/t17?,18?,19?,34-/m0/s1.

What are the key properties of 2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzofuran-3-carbonitrile?

2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzofuran-3-carbonitrile has a molecular weight of 645.69 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzofuran-3-carbonitrile is sourced from PubChem (CID 169201845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).