CID 156861014

C45H50Cl2FN7O5 — CID 156861014

IUPAC—
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCC3CCN(CCNC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4cccc(Cl)c4F)CC3)cc21
InChIInChI=1S/C45H50Cl2FN7O5/c1-53-35-24-27(10-13-33(35)55(43(53)60)34-14-15-36(56)51-40(34)57)9-8-26-16-21-54(22-17-26)23-20-49-41(58)39-37(29-6-5-7-31(47)38(29)48)45(44(52-39)18-3-2-4-19-44)30-12-11-28(46)25-32(30)50-42(45)59/h5-7,10-13,24-26,34,37,39,52H,2-4,8-9,14-23H2,1H3,(H,49,58)(H,50,59)(H,51,56,57)/t34?,37-,39+,45+/m0/s1
InChIKeyNHMWOXZNOIEQRV-VMMHRYCNSA-N
MW858.84 g/mol
LogP5.87
Rot. Bonds9

About CID 156861014

CID 156861014 (PubChem CID 156861014) has the molecular formula C45H50Cl2FN7O5 and a molecular weight of 858.84 g/mol.

Molecular Properties

Compound NameCID 156861014
PubChem CID156861014
Molecular FormulaC45H50Cl2FN7O5
Molecular Weight858.84 g/mol
Exact Mass857.32
IUPAC Name—
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCC3CCN(CCNC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4cccc(Cl)c4F)CC3)cc21
InChIInChI=1S/C45H50Cl2FN7O5/c1-53-35-24-27(10-13-33(35)55(43(53)60)34-14-15-36(56)51-40(34)57)9-8-26-16-21-54(22-17-26)23-20-49-41(58)39-37(29-6-5-7-31(47)38(29)48)45(44(52-39)18-3-2-4-19-44)30-12-11-28(46)25-32(30)50-42(45)59/h5-7,10-13,24-26,34,37,39,52H,2-4,8-9,14-23H2,1H3,(H,49,58)(H,50,59)(H,51,56,57)/t34?,37-,39+,45+/m0/s1
InChIKeyNHMWOXZNOIEQRV-VMMHRYCNSA-N
XLogP5.87
TPSA146.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.84
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 139600332
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CID 156861057
CID 156861057
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CID 156861023
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Frequently Asked Questions

What is the IUPAC name of CID 156861014?
The IUPAC name of CID 156861014 (CID 156861014) is not available.
What is the SMILES notation for CID 156861014?
The canonical SMILES for CID 156861014 is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCC3CCN(CCNC(=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 156861014?
The InChIKey is NHMWOXZNOIEQRV-VMMHRYCNSA-N. The full InChI is InChI=1S/C45H50Cl2FN7O5/c1-53-35-24-27(10-13-33(35)55(43(53)60)34-14-15-36(56)51-40(34)57)9-8-26-16-21-54(22-17-26)23-20-49-41(58)39-37(29-6-5-7-31(47)38(29)48)45(44(52-39)18-3-2-4-19-44)30-12-11-28(46)25-32(30)50-42(45)59/h5-7,10-13,24-26,34,37,39,52H,2-4,8-9,14-23H2,1H3,(H,49,58)(H,50,59)(H,51,56,57)/t34?,37-,39+,45+/m0/s1.
What are the key properties of CID 156861014?
CID 156861014 has a molecular weight of 858.84 g/mol, XLogP of 5.87, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156861014 is sourced from PubChem (CID 156861014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).