CID 155553504

C36H32Cl2FN5O5 — CID 155553504

IUPAC—
SMILESO=C1CCC(N2Cc3c(NC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4cccc(Cl)c4F)cccc3C2=O)C(=O)N1
InChIInChI=1S/C36H32Cl2FN5O5/c37-18-10-11-22-25(16-18)41-34(49)36(22)28(20-7-4-8-23(38)29(20)39)30(43-35(36)14-2-1-3-15-35)32(47)40-24-9-5-6-19-21(24)17-44(33(19)48)26-12-13-27(45)42-31(26)46/h4-11,16,26,28,30,43H,1-3,12-15,17H2,(H,40,47)(H,41,49)(H,42,45,46)/t26?,28-,30+,36+/m0/s1
InChIKeyKQSXPGPHCYWVSH-GLRCULSHSA-N
MW704.59 g/mol
LogP5.18
Rot. Bonds4

About CID 155553504

CID 155553504 (PubChem CID 155553504) has the molecular formula C36H32Cl2FN5O5 and a molecular weight of 704.59 g/mol.

Molecular Properties

Compound NameCID 155553504
PubChem CID155553504
Molecular FormulaC36H32Cl2FN5O5
Molecular Weight704.59 g/mol
Exact Mass703.18
IUPAC Name—
SMILESO=C1CCC(N2Cc3c(NC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4cccc(Cl)c4F)cccc3C2=O)C(=O)N1
InChIInChI=1S/C36H32Cl2FN5O5/c37-18-10-11-22-25(16-18)41-34(49)36(22)28(20-7-4-8-23(38)29(20)39)30(43-35(36)14-2-1-3-15-35)32(47)40-24-9-5-6-19-21(24)17-44(33(19)48)26-12-13-27(45)42-31(26)46/h4-11,16,26,28,30,43H,1-3,12-15,17H2,(H,40,47)(H,41,49)(H,42,45,46)/t26?,28-,30+,36+/m0/s1
InChIKeyKQSXPGPHCYWVSH-GLRCULSHSA-N
XLogP5.18
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.59
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 155553504?
The IUPAC name of CID 155553504 (CID 155553504) is not available.
What is the SMILES notation for CID 155553504?
The canonical SMILES for CID 155553504 is O=C1CCC(N2Cc3c(NC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4cccc(Cl)c4F)cccc3C2=O)C(=O)N1.
What is the InChIKey of CID 155553504?
The InChIKey is KQSXPGPHCYWVSH-GLRCULSHSA-N. The full InChI is InChI=1S/C36H32Cl2FN5O5/c37-18-10-11-22-25(16-18)41-34(49)36(22)28(20-7-4-8-23(38)29(20)39)30(43-35(36)14-2-1-3-15-35)32(47)40-24-9-5-6-19-21(24)17-44(33(19)48)26-12-13-27(45)42-31(26)46/h4-11,16,26,28,30,43H,1-3,12-15,17H2,(H,40,47)(H,41,49)(H,42,45,46)/t26?,28-,30+,36+/m0/s1.
What are the key properties of CID 155553504?
CID 155553504 has a molecular weight of 704.59 g/mol, XLogP of 5.18, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155553504 is sourced from PubChem (CID 155553504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).