2-[[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]amino]spiro[3.3]heptane-6-carboxylic acid

C28H28F2N2O4 — CID 156880125

IUPAC2-[[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESO=C(O)C1CC2(CC(Nc3nc(C4CCOCC4)c(-c4ccc(F)c(F)c4)c4cccc(O)c34)C2)C1
InChIInChI=1S/C28H28F2N2O4/c29-20-5-4-16(10-21(20)30)23-19-2-1-3-22(33)24(19)26(32-25(23)15-6-8-36-9-7-15)31-18-13-28(14-18)11-17(12-28)27(34)35/h1-5,10,15,17-18,33H,6-9,11-14H2,(H,31,32)(H,34,35)
InChIKeyVCKDPDCWBJZISB-UHFFFAOYSA-N
MW494.54 g/mol
LogP5.83
Rot. Bonds5

About 2-[[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]amino]spiro[3.3]heptane-6-carboxylic acid

2-[[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 156880125) has the molecular formula C28H28F2N2O4 and a molecular weight of 494.54 g/mol. Its IUPAC name is 2-[[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]amino]spiro[3.3]heptane-6-carboxylic acid
PubChem CID156880125
Molecular FormulaC28H28F2N2O4
Molecular Weight494.54 g/mol
Exact Mass494.20
IUPAC Name2-[[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESO=C(O)C1CC2(CC(Nc3nc(C4CCOCC4)c(-c4ccc(F)c(F)c4)c4cccc(O)c34)C2)C1
InChIInChI=1S/C28H28F2N2O4/c29-20-5-4-16(10-21(20)30)23-19-2-1-3-22(33)24(19)26(32-25(23)15-6-8-36-9-7-15)31-18-13-28(14-18)11-17(12-28)27(34)35/h1-5,10,15,17-18,33H,6-9,11-14H2,(H,31,32)(H,34,35)
InChIKeyVCKDPDCWBJZISB-UHFFFAOYSA-N
XLogP5.83
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]amino]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 156880125) is 2-[[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]amino]spiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]amino]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]amino]spiro[3.3]heptane-6-carboxylic acid is O=C(O)C1CC2(CC(Nc3nc(C4CCOCC4)c(-c4ccc(F)c(F)c4)c4cccc(O)c34)C2)C1.
What is the InChIKey of 2-[[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]amino]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is VCKDPDCWBJZISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N2O4/c29-20-5-4-16(10-21(20)30)23-19-2-1-3-22(33)24(19)26(32-25(23)15-6-8-36-9-7-15)31-18-13-28(14-18)11-17(12-28)27(34)35/h1-5,10,15,17-18,33H,6-9,11-14H2,(H,31,32)(H,34,35).
What are the key properties of 2-[[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]amino]spiro[3.3]heptane-6-carboxylic acid?
2-[[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 494.54 g/mol, XLogP of 5.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 156880125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).