SCHEMBL13275758

C38H36Cl2FN3O4 — CID 86672586

IUPAC—
SMILESCC1(C)CCC2(CC1)N([C@H](c1ccccc1)[C@@H](O)c1ccccc1)[C@@H](C(=O)O)[C@H](c1ccnc(Cl)c1F)C21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C38H36Cl2FN3O4/c1-36(2)16-18-37(19-17-36)38(26-14-13-24(39)21-27(26)43-35(38)48)28(25-15-20-42-33(40)29(25)41)31(34(46)47)44(37)30(22-9-5-3-6-10-22)32(45)23-11-7-4-8-12-23/h3-15,20-21,28,30-32,45H,16-19H2,1-2H3,(H,43,48)(H,46,47)/t28-,30+,31+,32-,38?/m0/s1
InChIKeyQRWOREMFCCXREQ-DOEDXNARSA-N
MW688.63 g/mol
LogP8.08
Rot. Bonds6

About SCHEMBL13275758

SCHEMBL13275758 (PubChem CID 86672586) has the molecular formula C38H36Cl2FN3O4 and a molecular weight of 688.63 g/mol.

Molecular Properties

Compound NameSCHEMBL13275758
PubChem CID86672586
Molecular FormulaC38H36Cl2FN3O4
Molecular Weight688.63 g/mol
Exact Mass687.21
IUPAC Name—
SMILESCC1(C)CCC2(CC1)N([C@H](c1ccccc1)[C@@H](O)c1ccccc1)[C@@H](C(=O)O)[C@H](c1ccnc(Cl)c1F)C21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C38H36Cl2FN3O4/c1-36(2)16-18-37(19-17-36)38(26-14-13-24(39)21-27(26)43-35(38)48)28(25-15-20-42-33(40)29(25)41)31(34(46)47)44(37)30(22-9-5-3-6-10-22)32(45)23-11-7-4-8-12-23/h3-15,20-21,28,30-32,45H,16-19H2,1-2H3,(H,43,48)(H,46,47)/t28-,30+,31+,32-,38?/m0/s1
InChIKeyQRWOREMFCCXREQ-DOEDXNARSA-N
XLogP8.08
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.63
LogP ≤ 58.08
H-Bond Donors ≤ 53
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 SCHEMBL13275758?
The IUPAC name of SCHEMBL13275758 (CID 86672586) is not available.
What is the SMILES notation for SCHEMBL13275758?
The canonical SMILES for SCHEMBL13275758 is CC1(C)CCC2(CC1)N([C@H](c1ccccc1)[C@@H](O)c1ccccc1)[C@@H](C(=O)O)[C@H](c1ccnc(Cl)c1F)C21C(=O)Nc2cc(Cl)ccc21.
What is the InChIKey of SCHEMBL13275758?
The InChIKey is QRWOREMFCCXREQ-DOEDXNARSA-N. The full InChI is InChI=1S/C38H36Cl2FN3O4/c1-36(2)16-18-37(19-17-36)38(26-14-13-24(39)21-27(26)43-35(38)48)28(25-15-20-42-33(40)29(25)41)31(34(46)47)44(37)30(22-9-5-3-6-10-22)32(45)23-11-7-4-8-12-23/h3-15,20-21,28,30-32,45H,16-19H2,1-2H3,(H,43,48)(H,46,47)/t28-,30+,31+,32-,38?/m0/s1.
What are the key properties of SCHEMBL13275758?
SCHEMBL13275758 has a molecular weight of 688.63 g/mol, XLogP of 8.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for SCHEMBL13275758 is sourced from PubChem (CID 86672586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).