SCHEMBL13275893

C37H29Cl2F3N2O3 — CID 70872006

IUPAC—
SMILESO=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H]1[C@H](c1cc(F)cc(Cl)c1)[C@@]1(C(=O)Nc3cc(Cl)ccc31)C21CC(CF)(CF)C1
InChIInChI=1S/C37H29Cl2F3N2O3/c38-24-11-12-27-28(16-24)43-34(46)37(27)29(23-13-25(39)15-26(42)14-23)31-33(45)47-32(22-9-5-2-6-10-22)30(21-7-3-1-4-8-21)44(31)36(37)17-35(18-36,19-40)20-41/h1-16,29-32H,17-20H2,(H,43,46)/t29-,30+,31+,32-,37-/m0/s1
InChIKeyKOMPLYYZWFGRDG-LDVVUSEQSA-N
MW677.55 g/mol
LogP8.29
Rot. Bonds5

About SCHEMBL13275893

SCHEMBL13275893 (PubChem CID 70872006) has the molecular formula C37H29Cl2F3N2O3 and a molecular weight of 677.55 g/mol.

Molecular Properties

Compound NameSCHEMBL13275893
PubChem CID70872006
Molecular FormulaC37H29Cl2F3N2O3
Molecular Weight677.55 g/mol
Exact Mass676.15
IUPAC Name—
SMILESO=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H]1[C@H](c1cc(F)cc(Cl)c1)[C@@]1(C(=O)Nc3cc(Cl)ccc31)C21CC(CF)(CF)C1
InChIInChI=1S/C37H29Cl2F3N2O3/c38-24-11-12-27-28(16-24)43-34(46)37(27)29(23-13-25(39)15-26(42)14-23)31-33(45)47-32(22-9-5-2-6-10-22)30(21-7-3-1-4-8-21)44(31)36(37)17-35(18-36,19-40)20-41/h1-16,29-32H,17-20H2,(H,43,46)/t29-,30+,31+,32-,37-/m0/s1
InChIKeyKOMPLYYZWFGRDG-LDVVUSEQSA-N
XLogP8.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.55
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of SCHEMBL13275893?
The IUPAC name of SCHEMBL13275893 (CID 70872006) is not available.
What is the SMILES notation for SCHEMBL13275893?
The canonical SMILES for SCHEMBL13275893 is O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H]1[C@H](c1cc(F)cc(Cl)c1)[C@@]1(C(=O)Nc3cc(Cl)ccc31)C21CC(CF)(CF)C1.
What is the InChIKey of SCHEMBL13275893?
The InChIKey is KOMPLYYZWFGRDG-LDVVUSEQSA-N. The full InChI is InChI=1S/C37H29Cl2F3N2O3/c38-24-11-12-27-28(16-24)43-34(46)37(27)29(23-13-25(39)15-26(42)14-23)31-33(45)47-32(22-9-5-2-6-10-22)30(21-7-3-1-4-8-21)44(31)36(37)17-35(18-36,19-40)20-41/h1-16,29-32H,17-20H2,(H,43,46)/t29-,30+,31+,32-,37-/m0/s1.
What are the key properties of SCHEMBL13275893?
SCHEMBL13275893 has a molecular weight of 677.55 g/mol, XLogP of 8.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for SCHEMBL13275893 is sourced from PubChem (CID 70872006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).