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

C30H26F2N8O3S — CID 170181772

IUPAC2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-[1,3]oxazolo[5,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cc(F)c2nc2ocnc12
InChIInChI=1S/C30H26F2N8O3S/c1-37(30-36-25(23(12-33)44-30)17-2-4-18(31)5-3-17)28-21-10-19(11-22(32)26(21)35-29-27(28)34-16-43-29)39-8-6-38(7-9-39)15-24(42)40-13-20(41)14-40/h2-5,10-11,16,20,41H,6-9,13-15H2,1H3
InChIKeySGHCOHVSKNTGIV-UHFFFAOYSA-N
MW616.65 g/mol
LogP3.74
Rot. Bonds6

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

2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-[1,3]oxazolo[5,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 170181772) has the molecular formula C30H26F2N8O3S and a molecular weight of 616.65 g/mol. Its IUPAC name is 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-[1,3]oxazolo[5,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-[1,3]oxazolo[5,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID170181772
Molecular FormulaC30H26F2N8O3S
Molecular Weight616.65 g/mol
Exact Mass616.18
IUPAC Name2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-[1,3]oxazolo[5,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cc(F)c2nc2ocnc12
InChIInChI=1S/C30H26F2N8O3S/c1-37(30-36-25(23(12-33)44-30)17-2-4-18(31)5-3-17)28-21-10-19(11-22(32)26(21)35-29-27(28)34-16-43-29)39-8-6-38(7-9-39)15-24(42)40-13-20(41)14-40/h2-5,10-11,16,20,41H,6-9,13-15H2,1H3
InChIKeySGHCOHVSKNTGIV-UHFFFAOYSA-N
XLogP3.74
TPSA125.86 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.65
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-[1,3]oxazolo[5,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-[1,3]oxazolo[5,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-[1,3]oxazolo[5,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 170181772) is 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-[1,3]oxazolo[5,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-[1,3]oxazolo[5,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-[1,3]oxazolo[5,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cc(F)c2nc2ocnc12.
What is the InChIKey of 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-[1,3]oxazolo[5,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is SGHCOHVSKNTGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N8O3S/c1-37(30-36-25(23(12-33)44-30)17-2-4-18(31)5-3-17)28-21-10-19(11-22(32)26(21)35-29-27(28)34-16-43-29)39-8-6-38(7-9-39)15-24(42)40-13-20(41)14-40/h2-5,10-11,16,20,41H,6-9,13-15H2,1H3.
What are the key properties of 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-[1,3]oxazolo[5,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-[1,3]oxazolo[5,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 616.65 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-[1,3]oxazolo[5,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 170181772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).