CID 176612079

C52H61Cl2FN8O5 — CID 176612079

IUPAC—
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(C4CCC(N5CCC(NC(=O)[C@@H]6NC7(CCCCC7)[C@@]7(C(=O)Nc8cc(Cl)ccc87)[C@H]6c6cccc(Cl)c6F)CC5)CC4)CC3)cc21
InChIInChI=1S/C52H61Cl2FN8O5/c1-60-42-28-31(8-15-40(42)63(50(60)68)41-16-17-43(64)58-47(41)65)30-18-24-61(25-19-30)34-10-12-35(13-11-34)62-26-20-33(21-27-62)56-48(66)46-44(36-6-5-7-38(54)45(36)55)52(51(59-46)22-3-2-4-23-51)37-14-9-32(53)29-39(37)57-49(52)67/h5-9,14-15,28-30,33-35,41,44,46,59H,2-4,10-13,16-27H2,1H3,(H,56,66)(H,57,67)(H,58,64,65)/t34?,35?,41?,44-,46+,52+/m0/s1
InChIKeyVNTQZOKAEFKROI-FWYPVFECSA-N
MW968.01 g/mol
LogP7.18
Rot. Bonds7

About CID 176612079

CID 176612079 (PubChem CID 176612079) has the molecular formula C52H61Cl2FN8O5 and a molecular weight of 968.01 g/mol.

Molecular Properties

Compound NameCID 176612079
PubChem CID176612079
Molecular FormulaC52H61Cl2FN8O5
Molecular Weight968.01 g/mol
Exact Mass966.41
IUPAC Name—
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(C4CCC(N5CCC(NC(=O)[C@@H]6NC7(CCCCC7)[C@@]7(C(=O)Nc8cc(Cl)ccc87)[C@H]6c6cccc(Cl)c6F)CC5)CC4)CC3)cc21
InChIInChI=1S/C52H61Cl2FN8O5/c1-60-42-28-31(8-15-40(42)63(50(60)68)41-16-17-43(64)58-47(41)65)30-18-24-61(25-19-30)34-10-12-35(13-11-34)62-26-20-33(21-27-62)56-48(66)46-44(36-6-5-7-38(54)45(36)55)52(51(59-46)22-3-2-4-23-51)37-14-9-32(53)29-39(37)57-49(52)67/h5-9,14-15,28-30,33-35,41,44,46,59H,2-4,10-13,16-27H2,1H3,(H,56,66)(H,57,67)(H,58,64,65)/t34?,35?,41?,44-,46+,52+/m0/s1
InChIKeyVNTQZOKAEFKROI-FWYPVFECSA-N
XLogP7.18
TPSA149.81 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.01
LogP ≤ 57.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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CID 176612218
CID 176612274
CID 176612274
CID 175866251
CID 175866251
CID 175866228
CID 175866228
CID 156861014
CID 156861014
CID 156860594
CID 156860594
CID 156861057
CID 156861057
CID 156860945
CID 156860945
CID 176612345
CID 176612345
CID 176612299
CID 176612299
CID 170673520
CID 170673520
CID 171053366
CID 171053366

Frequently Asked Questions

What is the IUPAC name of CID 176612079?
The IUPAC name of CID 176612079 (CID 176612079) is not available.
What is the SMILES notation for CID 176612079?
The canonical SMILES for CID 176612079 is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(C4CCC(N5CCC(NC(=O)[C@@H]6NC7(CCCCC7)[C@@]7(C(=O)Nc8cc(Cl)ccc87)[C@H]6c6cccc(Cl)c6F)CC5)CC4)CC3)cc21.
What is the InChIKey of CID 176612079?
The InChIKey is VNTQZOKAEFKROI-FWYPVFECSA-N. The full InChI is InChI=1S/C52H61Cl2FN8O5/c1-60-42-28-31(8-15-40(42)63(50(60)68)41-16-17-43(64)58-47(41)65)30-18-24-61(25-19-30)34-10-12-35(13-11-34)62-26-20-33(21-27-62)56-48(66)46-44(36-6-5-7-38(54)45(36)55)52(51(59-46)22-3-2-4-23-51)37-14-9-32(53)29-39(37)57-49(52)67/h5-9,14-15,28-30,33-35,41,44,46,59H,2-4,10-13,16-27H2,1H3,(H,56,66)(H,57,67)(H,58,64,65)/t34?,35?,41?,44-,46+,52+/m0/s1.
What are the key properties of CID 176612079?
CID 176612079 has a molecular weight of 968.01 g/mol, XLogP of 7.18, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176612079 is sourced from PubChem (CID 176612079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).