CID 176612218

C45H50Cl2FN7O5 — CID 176612218

IUPAC—
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCNCC3CCC(NC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4cccc(Cl)c4F)CC3)cc21
InChIInChI=1S/C45H50Cl2FN7O5/c1-54-35-22-25(10-15-33(35)55(43(54)60)34-16-17-36(56)52-40(34)57)18-21-49-24-26-8-12-28(13-9-26)50-41(58)39-37(29-6-5-7-31(47)38(29)48)45(44(53-39)19-3-2-4-20-44)30-14-11-27(46)23-32(30)51-42(45)59/h5-7,10-11,14-15,22-23,26,28,34,37,39,49,53H,2-4,8-9,12-13,16-21,24H2,1H3,(H,50,58)(H,51,59)(H,52,56,57)/t26?,28?,34?,37-,39+,45+/m0/s1
InChIKeyNSQQHIMYVFRTQL-GQTOHEOISA-N
MW858.84 g/mol
LogP5.92
Rot. Bonds9

About CID 176612218

CID 176612218 (PubChem CID 176612218) has the molecular formula C45H50Cl2FN7O5 and a molecular weight of 858.84 g/mol.

Molecular Properties

Compound NameCID 176612218
PubChem CID176612218
Molecular FormulaC45H50Cl2FN7O5
Molecular Weight858.84 g/mol
Exact Mass857.32
IUPAC Name—
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCNCC3CCC(NC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4cccc(Cl)c4F)CC3)cc21
InChIInChI=1S/C45H50Cl2FN7O5/c1-54-35-22-25(10-15-33(35)55(43(54)60)34-16-17-36(56)52-40(34)57)18-21-49-24-26-8-12-28(13-9-26)50-41(58)39-37(29-6-5-7-31(47)38(29)48)45(44(53-39)19-3-2-4-20-44)30-14-11-27(46)23-32(30)51-42(45)59/h5-7,10-11,14-15,22-23,26,28,34,37,39,49,53H,2-4,8-9,12-13,16-21,24H2,1H3,(H,50,58)(H,51,59)(H,52,56,57)/t26?,28?,34?,37-,39+,45+/m0/s1
InChIKeyNSQQHIMYVFRTQL-GQTOHEOISA-N
XLogP5.92
TPSA155.36 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.84
LogP ≤ 55.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 176612079
CID 175866251
CID 175866251
CID 170673520
CID 170673520
CID 156860594
CID 156860594
CID 156860945
CID 156860945
CID 171053366
CID 171053366
CID 156861023
CID 156861023
CID 176612274
CID 176612274
CID 176612299
CID 176612299
CID 156861057
CID 156861057

Frequently Asked Questions

What is the IUPAC name of CID 176612218?
The IUPAC name of CID 176612218 (CID 176612218) is not available.
What is the SMILES notation for CID 176612218?
The canonical SMILES for CID 176612218 is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCNCC3CCC(NC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4cccc(Cl)c4F)CC3)cc21.
What is the InChIKey of CID 176612218?
The InChIKey is NSQQHIMYVFRTQL-GQTOHEOISA-N. The full InChI is InChI=1S/C45H50Cl2FN7O5/c1-54-35-22-25(10-15-33(35)55(43(54)60)34-16-17-36(56)52-40(34)57)18-21-49-24-26-8-12-28(13-9-26)50-41(58)39-37(29-6-5-7-31(47)38(29)48)45(44(53-39)19-3-2-4-20-44)30-14-11-27(46)23-32(30)51-42(45)59/h5-7,10-11,14-15,22-23,26,28,34,37,39,49,53H,2-4,8-9,12-13,16-21,24H2,1H3,(H,50,58)(H,51,59)(H,52,56,57)/t26?,28?,34?,37-,39+,45+/m0/s1.
What are the key properties of CID 176612218?
CID 176612218 has a molecular weight of 858.84 g/mol, XLogP of 5.92, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176612218 is sourced from PubChem (CID 176612218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).