CID 176612299

C51H54Cl2FN7O7 — CID 176612299

IUPAC—
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C#CC3CCN(C(=O)[C@@H]4CC[C@@H](NC(=O)[C@@H]5NC6(CCC(C)(C)CC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)CO4)CC3)cc21
InChIInChI=1S/C51H54Cl2FN7O7/c1-49(2)19-21-50(22-20-49)51(33-12-10-30(52)26-35(33)56-47(51)66)41(32-5-4-6-34(53)42(32)54)43(58-50)45(64)55-31-11-15-39(68-27-31)46(65)60-23-17-28(18-24-60)7-8-29-9-13-36-38(25-29)59(3)48(67)61(36)37-14-16-40(62)57-44(37)63/h4-6,9-10,12-13,25-26,28,31,37,39,41,43,58H,11,14-24,27H2,1-3H3,(H,55,64)(H,56,66)(H,57,62,63)/t31-,37?,39+,41+,43-,51-/m1/s1
InChIKeyFPZNZZIGBAVEQV-SCUDCRMMSA-N
MW966.94 g/mol
LogP6.00
Rot. Bonds5

About CID 176612299

CID 176612299 (PubChem CID 176612299) has the molecular formula C51H54Cl2FN7O7 and a molecular weight of 966.94 g/mol.

Molecular Properties

Compound NameCID 176612299
PubChem CID176612299
Molecular FormulaC51H54Cl2FN7O7
Molecular Weight966.94 g/mol
Exact Mass965.34
IUPAC Name—
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C#CC3CCN(C(=O)[C@@H]4CC[C@@H](NC(=O)[C@@H]5NC6(CCC(C)(C)CC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)CO4)CC3)cc21
InChIInChI=1S/C51H54Cl2FN7O7/c1-49(2)19-21-50(22-20-49)51(33-12-10-30(52)26-35(33)56-47(51)66)41(32-5-4-6-34(53)42(32)54)43(58-50)45(64)55-31-11-15-39(68-27-31)46(65)60-23-17-28(18-24-60)7-8-29-9-13-36-38(25-29)59(3)48(67)61(36)37-14-16-40(62)57-44(37)63/h4-6,9-10,12-13,25-26,28,31,37,39,41,43,58H,11,14-24,27H2,1-3H3,(H,55,64)(H,56,66)(H,57,62,63)/t31-,37?,39+,41+,43-,51-/m1/s1
InChIKeyFPZNZZIGBAVEQV-SCUDCRMMSA-N
XLogP6.00
TPSA172.87 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.94
LogP ≤ 56.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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CID 156860945
CID 156860594
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CID 175866251
CID 176612218
CID 176612218
CID 176612079
CID 176612079
CID 176612345
CID 176612345
CID 176612274
CID 176612274
CID 156861023
CID 156861023
CID 175866228
CID 175866228
CID 156861014
CID 156861014
CID 156861057
CID 156861057
CID 146504973
CID 146504973

Frequently Asked Questions

What is the IUPAC name of CID 176612299?
The IUPAC name of CID 176612299 (CID 176612299) is not available.
What is the SMILES notation for CID 176612299?
The canonical SMILES for CID 176612299 is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C#CC3CCN(C(=O)[C@@H]4CC[C@@H](NC(=O)[C@@H]5NC6(CCC(C)(C)CC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)CO4)CC3)cc21.
What is the InChIKey of CID 176612299?
The InChIKey is FPZNZZIGBAVEQV-SCUDCRMMSA-N. The full InChI is InChI=1S/C51H54Cl2FN7O7/c1-49(2)19-21-50(22-20-49)51(33-12-10-30(52)26-35(33)56-47(51)66)41(32-5-4-6-34(53)42(32)54)43(58-50)45(64)55-31-11-15-39(68-27-31)46(65)60-23-17-28(18-24-60)7-8-29-9-13-36-38(25-29)59(3)48(67)61(36)37-14-16-40(62)57-44(37)63/h4-6,9-10,12-13,25-26,28,31,37,39,41,43,58H,11,14-24,27H2,1-3H3,(H,55,64)(H,56,66)(H,57,62,63)/t31-,37?,39+,41+,43-,51-/m1/s1.
What are the key properties of CID 176612299?
CID 176612299 has a molecular weight of 966.94 g/mol, XLogP of 6.00, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176612299 is sourced from PubChem (CID 176612299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).