SCHEMBL13275959

C38H34Cl2FN3O3 — CID 86672598

IUPAC—
SMILESCC1(C)CCC2(CC1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@H](c1cccc(Cl)c1F)[C@@]21C(=O)Nc2cc(Cl)ncc21
InChIInChI=1S/C38H34Cl2FN3O3/c1-36(2)16-18-37(19-17-36)38(25-21-42-28(40)20-27(25)43-35(38)46)29(24-14-9-15-26(39)30(24)41)32-34(45)47-33(23-12-7-4-8-13-23)31(44(32)37)22-10-5-3-6-11-22/h3-15,20-21,29,31-33H,16-19H2,1-2H3,(H,43,46)/t29-,31+,32+,33-,38-/m0/s1
InChIKeyCTHJIKWVFVUGPK-CHIGUGJNSA-N
MW670.61 g/mol
LogP8.56
Rot. Bonds3

About SCHEMBL13275959

SCHEMBL13275959 (PubChem CID 86672598) has the molecular formula C38H34Cl2FN3O3 and a molecular weight of 670.61 g/mol.

Molecular Properties

Compound NameSCHEMBL13275959
PubChem CID86672598
Molecular FormulaC38H34Cl2FN3O3
Molecular Weight670.61 g/mol
Exact Mass669.20
IUPAC Name—
SMILESCC1(C)CCC2(CC1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@H](c1cccc(Cl)c1F)[C@@]21C(=O)Nc2cc(Cl)ncc21
InChIInChI=1S/C38H34Cl2FN3O3/c1-36(2)16-18-37(19-17-36)38(25-21-42-28(40)20-27(25)43-35(38)46)29(24-14-9-15-26(39)30(24)41)32-34(45)47-33(23-12-7-4-8-13-23)31(44(32)37)22-10-5-3-6-11-22/h3-15,20-21,29,31-33H,16-19H2,1-2H3,(H,43,46)/t29-,31+,32+,33-,38-/m0/s1
InChIKeyCTHJIKWVFVUGPK-CHIGUGJNSA-N
XLogP8.56
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.61
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of SCHEMBL13275959?
The IUPAC name of SCHEMBL13275959 (CID 86672598) is not available.
What is the SMILES notation for SCHEMBL13275959?
The canonical SMILES for SCHEMBL13275959 is CC1(C)CCC2(CC1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@H](c1cccc(Cl)c1F)[C@@]21C(=O)Nc2cc(Cl)ncc21.
What is the InChIKey of SCHEMBL13275959?
The InChIKey is CTHJIKWVFVUGPK-CHIGUGJNSA-N. The full InChI is InChI=1S/C38H34Cl2FN3O3/c1-36(2)16-18-37(19-17-36)38(25-21-42-28(40)20-27(25)43-35(38)46)29(24-14-9-15-26(39)30(24)41)32-34(45)47-33(23-12-7-4-8-13-23)31(44(32)37)22-10-5-3-6-11-22/h3-15,20-21,29,31-33H,16-19H2,1-2H3,(H,43,46)/t29-,31+,32+,33-,38-/m0/s1.
What are the key properties of SCHEMBL13275959?
SCHEMBL13275959 has a molecular weight of 670.61 g/mol, XLogP of 8.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for SCHEMBL13275959 is sourced from PubChem (CID 86672598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).