7-amino-10-[2-[4-[2-fluoro-5-(2-hydroxyethoxy)phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one

C25H26FN7O4S — CID 172744700

IUPAC7-amino-10-[2-[4-[2-fluoro-5-(2-hydroxyethoxy)phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
SMILESNc1nc2c(sc(=O)n2CCN2CCC(c3cc(OCCO)ccc3F)CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C25H26FN7O4S/c26-18-4-3-16(36-13-11-34)14-17(18)15-5-7-31(8-6-15)9-10-32-22-20(38-25(32)35)23-28-21(19-2-1-12-37-19)30-33(23)24(27)29-22/h1-4,12,14-15,34H,5-11,13H2,(H2,27,29)
InChIKeyJOJDGLUXQIBHII-UHFFFAOYSA-N
MW539.59 g/mol
LogP2.73
Rot. Bonds8

About 7-amino-10-[2-[4-[2-fluoro-5-(2-hydroxyethoxy)phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one

7-amino-10-[2-[4-[2-fluoro-5-(2-hydroxyethoxy)phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one (PubChem CID 172744700) has the molecular formula C25H26FN7O4S and a molecular weight of 539.59 g/mol. Its IUPAC name is 7-amino-10-[2-[4-[2-fluoro-5-(2-hydroxyethoxy)phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one.

Molecular Properties

Compound Name7-amino-10-[2-[4-[2-fluoro-5-(2-hydroxyethoxy)phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
PubChem CID172744700
Molecular FormulaC25H26FN7O4S
Molecular Weight539.59 g/mol
Exact Mass539.18
IUPAC Name7-amino-10-[2-[4-[2-fluoro-5-(2-hydroxyethoxy)phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
SMILESNc1nc2c(sc(=O)n2CCN2CCC(c3cc(OCCO)ccc3F)CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C25H26FN7O4S/c26-18-4-3-16(36-13-11-34)14-17(18)15-5-7-31(8-6-15)9-10-32-22-20(38-25(32)35)23-28-21(19-2-1-12-37-19)30-33(23)24(27)29-22/h1-4,12,14-15,34H,5-11,13H2,(H2,27,29)
InChIKeyJOJDGLUXQIBHII-UHFFFAOYSA-N
XLogP2.73
TPSA136.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 7-amino-10-[2-[4-[2-fluoro-5-(2-hydroxyethoxy)phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-amino-10-[2-[4-[2-fluoro-5-(2-hydroxyethoxy)phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one?
The IUPAC name of 7-amino-10-[2-[4-[2-fluoro-5-(2-hydroxyethoxy)phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one (CID 172744700) is 7-amino-10-[2-[4-[2-fluoro-5-(2-hydroxyethoxy)phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one.
What is the SMILES notation for 7-amino-10-[2-[4-[2-fluoro-5-(2-hydroxyethoxy)phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one?
The canonical SMILES for 7-amino-10-[2-[4-[2-fluoro-5-(2-hydroxyethoxy)phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one is Nc1nc2c(sc(=O)n2CCN2CCC(c3cc(OCCO)ccc3F)CC2)c2nc(-c3ccco3)nn12.
What is the InChIKey of 7-amino-10-[2-[4-[2-fluoro-5-(2-hydroxyethoxy)phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one?
The InChIKey is JOJDGLUXQIBHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O4S/c26-18-4-3-16(36-13-11-34)14-17(18)15-5-7-31(8-6-15)9-10-32-22-20(38-25(32)35)23-28-21(19-2-1-12-37-19)30-33(23)24(27)29-22/h1-4,12,14-15,34H,5-11,13H2,(H2,27,29).
What are the key properties of 7-amino-10-[2-[4-[2-fluoro-5-(2-hydroxyethoxy)phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one?
7-amino-10-[2-[4-[2-fluoro-5-(2-hydroxyethoxy)phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one has a molecular weight of 539.59 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-10-[2-[4-[2-fluoro-5-(2-hydroxyethoxy)phenyl]piperidin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one is sourced from PubChem (CID 172744700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).