4-(4-fluorophenyl)-2-[[7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2,3-dihydrofuro[3,2-b]quinolin-9-yl]-methylamino]-1,3-thiazole-5-carbonitrile

C31H30FN7O3S — CID 175681649

About 4-(4-fluorophenyl)-2-[[7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2,3-dihydrofuro[3,2-b]quinolin-9-yl]-methylamino]-1,3-thiazole-5-carbonitrile

4-(4-fluorophenyl)-2-[[7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2,3-dihydrofuro[3,2-b]quinolin-9-yl]-methylamino]-1,3-thiazole-5-carbonitrile (PubChem CID 175681649) has the molecular formula C31H30FN7O3S and a molecular weight of 599.69 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[[7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2,3-dihydrofuro[3,2-b]quinolin-9-yl]-methylamino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)-2-[[7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2,3-dihydrofuro[3,2-b]quinolin-9-yl]-methylamino]-1,3-thiazole-5-carbonitrile
• PubChem CID: 175681649
• Molecular Formula: C31H30FN7O3S
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.21
• IUPAC Name: 4-(4-fluorophenyl)-2-[[7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2,3-dihydrofuro[3,2-b]quinolin-9-yl]-methylamino]-1,3-thiazole-5-carbonitrile
• SMILES: CN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3ccc(N4CCN(CC(=O)N5CC(O)C5)CC4)cc13)CCO2
• InChI: InChI=1S/C31H30FN7O3S/c1-36(31-35-28(26(15-33)43-31)19-2-4-20(32)5-3-19)29-23-14-21(6-7-24(23)34-25-8-13-42-30(25)29)38-11-9-37(10-12-38)18-27(41)39-16-22(40)17-39/h2-7,14,22,40H,8-13,16-18H2,1H3
• InChIKey: MWCHUQGERVKMDE-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 109.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-[[7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2,3-dihydrofuro[3,2-b]quinolin-9-yl]-methylamino]-1,3-thiazole-5-carbonitrile?

The IUPAC name of 4-(4-fluorophenyl)-2-[[7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2,3-dihydrofuro[3,2-b]quinolin-9-yl]-methylamino]-1,3-thiazole-5-carbonitrile (CID 175681649) is 4-(4-fluorophenyl)-2-[[7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2,3-dihydrofuro[3,2-b]quinolin-9-yl]-methylamino]-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 4-(4-fluorophenyl)-2-[[7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2,3-dihydrofuro[3,2-b]quinolin-9-yl]-methylamino]-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 4-(4-fluorophenyl)-2-[[7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2,3-dihydrofuro[3,2-b]quinolin-9-yl]-methylamino]-1,3-thiazole-5-carbonitrile is CN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2c(nc3ccc(N4CCN(CC(=O)N5CC(O)C5)CC4)cc13)CCO2.

What is the InChIKey of 4-(4-fluorophenyl)-2-[[7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2,3-dihydrofuro[3,2-b]quinolin-9-yl]-methylamino]-1,3-thiazole-5-carbonitrile?

The InChIKey is MWCHUQGERVKMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN7O3S/c1-36(31-35-28(26(15-33)43-31)19-2-4-20(32)5-3-19)29-23-14-21(6-7-24(23)34-25-8-13-42-30(25)29)38-11-9-37(10-12-38)18-27(41)39-16-22(40)17-39/h2-7,14,22,40H,8-13,16-18H2,1H3.

What are the key properties of 4-(4-fluorophenyl)-2-[[7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2,3-dihydrofuro[3,2-b]quinolin-9-yl]-methylamino]-1,3-thiazole-5-carbonitrile?

4-(4-fluorophenyl)-2-[[7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2,3-dihydrofuro[3,2-b]quinolin-9-yl]-methylamino]-1,3-thiazole-5-carbonitrile has a molecular weight of 599.69 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorophenyl)-2-[[7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2,3-dihydrofuro[3,2-b]quinolin-9-yl]-methylamino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 175681649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).