CID 138611911

C45H37Cl2FN6O6 — CID 138611911

IUPAC—
SMILESO=C1CCC(N2Cc3c(C#CNC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C45H37Cl2FN6O6/c46-26-12-15-31-33(22-26)51-43(60)45(31)36(29-8-5-9-32(47)37(29)48)38(53-44(45)19-2-1-3-20-44)41(58)50-27-13-10-25(11-14-27)39(56)49-21-18-24-6-4-7-28-30(24)23-54(42(28)59)34-16-17-35(55)52-40(34)57/h4-15,22,34,36,38,53H,1-3,16-17,19-20,23H2,(H,49,56)(H,50,58)(H,51,60)(H,52,55,57)/t34?,36-,38+,45+/m0/s1
InChIKeyMDCFWEYBOHCAFC-WSDMGKAUSA-N
MW847.73 g/mol
LogP5.92
Rot. Bonds5

About CID 138611911

CID 138611911 (PubChem CID 138611911) has the molecular formula C45H37Cl2FN6O6 and a molecular weight of 847.73 g/mol.

Molecular Properties

Compound NameCID 138611911
PubChem CID138611911
Molecular FormulaC45H37Cl2FN6O6
Molecular Weight847.73 g/mol
Exact Mass846.21
IUPAC Name—
SMILESO=C1CCC(N2Cc3c(C#CNC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C45H37Cl2FN6O6/c46-26-12-15-31-33(22-26)51-43(60)45(31)36(29-8-5-9-32(47)37(29)48)38(53-44(45)19-2-1-3-20-44)41(58)50-27-13-10-25(11-14-27)39(56)49-21-18-24-6-4-7-28-30(24)23-54(42(28)59)34-16-17-35(55)52-40(34)57/h4-15,22,34,36,38,53H,1-3,16-17,19-20,23H2,(H,49,56)(H,50,58)(H,51,60)(H,52,55,57)/t34?,36-,38+,45+/m0/s1
InChIKeyMDCFWEYBOHCAFC-WSDMGKAUSA-N
XLogP5.92
TPSA165.81 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.73
LogP ≤ 55.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 138611911?
The IUPAC name of CID 138611911 (CID 138611911) is not available.
What is the SMILES notation for CID 138611911?
The canonical SMILES for CID 138611911 is O=C1CCC(N2Cc3c(C#CNC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of CID 138611911?
The InChIKey is MDCFWEYBOHCAFC-WSDMGKAUSA-N. The full InChI is InChI=1S/C45H37Cl2FN6O6/c46-26-12-15-31-33(22-26)51-43(60)45(31)36(29-8-5-9-32(47)37(29)48)38(53-44(45)19-2-1-3-20-44)41(58)50-27-13-10-25(11-14-27)39(56)49-21-18-24-6-4-7-28-30(24)23-54(42(28)59)34-16-17-35(55)52-40(34)57/h4-15,22,34,36,38,53H,1-3,16-17,19-20,23H2,(H,49,56)(H,50,58)(H,51,60)(H,52,55,57)/t34?,36-,38+,45+/m0/s1.
What are the key properties of CID 138611911?
CID 138611911 has a molecular weight of 847.73 g/mol, XLogP of 5.92, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 138611911 is sourced from PubChem (CID 138611911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).