CID 146505136

C53H55Cl2FN6O6 — CID 146505136

IUPAC—
SMILESCC1(C#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CCN(C(=O)C23CCC(NC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4cccc(Cl)c4F)(CC2)CC3)CC1
InChIInChI=1S/C53H55Cl2FN6O6/c1-49(18-15-31-7-5-8-33-35(31)30-62(46(33)66)39-13-14-40(63)58-44(39)64)25-27-61(28-26-49)48(68)50-19-22-51(23-20-50,24-21-50)60-45(65)43-41(34-9-6-10-37(55)42(34)56)53(52(59-43)16-3-2-4-17-52)36-12-11-32(54)29-38(36)57-47(53)67/h5-12,29,39,41,43,59H,2-4,13-14,16-17,19-28,30H2,1H3,(H,57,67)(H,60,65)(H,58,63,64)/t39?,41-,43+,50?,51?,53+/m0/s1
InChIKeyVZYUIQIDIXBYRX-NVDNWLORSA-N
MW961.96 g/mol
LogP7.43
Rot. Bonds5

About CID 146505136

CID 146505136 (PubChem CID 146505136) has the molecular formula C53H55Cl2FN6O6 and a molecular weight of 961.96 g/mol.

Molecular Properties

Compound NameCID 146505136
PubChem CID146505136
Molecular FormulaC53H55Cl2FN6O6
Molecular Weight961.96 g/mol
Exact Mass960.35
IUPAC Name—
SMILESCC1(C#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CCN(C(=O)C23CCC(NC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4cccc(Cl)c4F)(CC2)CC3)CC1
InChIInChI=1S/C53H55Cl2FN6O6/c1-49(18-15-31-7-5-8-33-35(31)30-62(46(33)66)39-13-14-40(63)58-44(39)64)25-27-61(28-26-49)48(68)50-19-22-51(23-20-50,24-21-50)60-45(65)43-41(34-9-6-10-37(55)42(34)56)53(52(59-43)16-3-2-4-17-52)36-12-11-32(54)29-38(36)57-47(53)67/h5-12,29,39,41,43,59H,2-4,13-14,16-17,19-28,30H2,1H3,(H,57,67)(H,60,65)(H,58,63,64)/t39?,41-,43+,50?,51?,53+/m0/s1
InChIKeyVZYUIQIDIXBYRX-NVDNWLORSA-N
XLogP7.43
TPSA157.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.96
LogP ≤ 57.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 166779912
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CID 155511728
CID 155511728
CID 118458373
CID 118458373
CID 146461115
CID 146461115
CID 146505137
CID 146505137
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CID 167267637

Frequently Asked Questions

What is the IUPAC name of CID 146505136?
The IUPAC name of CID 146505136 (CID 146505136) is not available.
What is the SMILES notation for CID 146505136?
The canonical SMILES for CID 146505136 is CC1(C#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CCN(C(=O)C23CCC(NC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4cccc(Cl)c4F)(CC2)CC3)CC1.
What is the InChIKey of CID 146505136?
The InChIKey is VZYUIQIDIXBYRX-NVDNWLORSA-N. The full InChI is InChI=1S/C53H55Cl2FN6O6/c1-49(18-15-31-7-5-8-33-35(31)30-62(46(33)66)39-13-14-40(63)58-44(39)64)25-27-61(28-26-49)48(68)50-19-22-51(23-20-50,24-21-50)60-45(65)43-41(34-9-6-10-37(55)42(34)56)53(52(59-43)16-3-2-4-17-52)36-12-11-32(54)29-38(36)57-47(53)67/h5-12,29,39,41,43,59H,2-4,13-14,16-17,19-28,30H2,1H3,(H,57,67)(H,60,65)(H,58,63,64)/t39?,41-,43+,50?,51?,53+/m0/s1.
What are the key properties of CID 146505136?
CID 146505136 has a molecular weight of 961.96 g/mol, XLogP of 7.43, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146505136 is sourced from PubChem (CID 146505136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).