CID 156860594

C50H58Cl2FN7O5 — CID 156860594

IUPAC—
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3CCN(CC4CCC(NC(=O)[C@@H]5NC6(CCC(C)(C)CC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)CC4)CC3)c21
InChIInChI=1S/C50H58Cl2FN7O5/c1-48(2)20-22-49(23-21-48)50(34-15-12-30(51)26-36(34)55-46(50)64)40(33-7-4-8-35(52)41(33)53)42(57-49)45(63)54-31-13-10-28(11-14-31)27-59-24-18-29(19-25-59)32-6-5-9-37-43(32)58(3)47(65)60(37)38-16-17-39(61)56-44(38)62/h4-9,12,15,26,28-29,31,38,40,42,57H,10-11,13-14,16-25,27H2,1-3H3,(H,54,63)(H,55,64)(H,56,61,62)/t28?,31?,38?,40-,42+,50+/m0/s1
InChIKeyWWPLQUNSBOCJBS-AAQXYMOPSA-N
MW926.96 g/mol
LogP7.60
Rot. Bonds7

About CID 156860594

CID 156860594 (PubChem CID 156860594) has the molecular formula C50H58Cl2FN7O5 and a molecular weight of 926.96 g/mol.

Molecular Properties

Compound NameCID 156860594
PubChem CID156860594
Molecular FormulaC50H58Cl2FN7O5
Molecular Weight926.96 g/mol
Exact Mass925.39
IUPAC Name—
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3CCN(CC4CCC(NC(=O)[C@@H]5NC6(CCC(C)(C)CC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)CC4)CC3)c21
InChIInChI=1S/C50H58Cl2FN7O5/c1-48(2)20-22-49(23-21-48)50(34-15-12-30(51)26-36(34)55-46(50)64)40(33-7-4-8-35(52)41(33)53)42(57-49)45(63)54-31-13-10-28(11-14-31)27-59-24-18-29(19-25-59)32-6-5-9-37-43(32)58(3)47(65)60(37)38-16-17-39(61)56-44(38)62/h4-9,12,15,26,28-29,31,38,40,42,57H,10-11,13-14,16-25,27H2,1-3H3,(H,54,63)(H,55,64)(H,56,61,62)/t28?,31?,38?,40-,42+,50+/m0/s1
InChIKeyWWPLQUNSBOCJBS-AAQXYMOPSA-N
XLogP7.60
TPSA146.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.96
LogP ≤ 57.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze CID 156860594 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 156861057
CID 156861057
CID 156861023
CID 156861023
CID 176612218
CID 176612218
CID 176612079
CID 176612079
CID 175866228
CID 175866228
CID 176612299
CID 176612299
CID 176612345
CID 176612345
CID 175866251
CID 175866251
CID 156861014
CID 156861014
CID 176612274
CID 176612274
(2'R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(4-hydroxycyclohexyl)-5',5'-dimethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 71465785
CID 171053366
CID 171053366

Frequently Asked Questions

What is the IUPAC name of CID 156860594?
The IUPAC name of CID 156860594 (CID 156860594) is not available.
What is the SMILES notation for CID 156860594?
The canonical SMILES for CID 156860594 is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3CCN(CC4CCC(NC(=O)[C@@H]5NC6(CCC(C)(C)CC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)CC4)CC3)c21.
What is the InChIKey of CID 156860594?
The InChIKey is WWPLQUNSBOCJBS-AAQXYMOPSA-N. The full InChI is InChI=1S/C50H58Cl2FN7O5/c1-48(2)20-22-49(23-21-48)50(34-15-12-30(51)26-36(34)55-46(50)64)40(33-7-4-8-35(52)41(33)53)42(57-49)45(63)54-31-13-10-28(11-14-31)27-59-24-18-29(19-25-59)32-6-5-9-37-43(32)58(3)47(65)60(37)38-16-17-39(61)56-44(38)62/h4-9,12,15,26,28-29,31,38,40,42,57H,10-11,13-14,16-25,27H2,1-3H3,(H,54,63)(H,55,64)(H,56,61,62)/t28?,31?,38?,40-,42+,50+/m0/s1.
What are the key properties of CID 156860594?
CID 156860594 has a molecular weight of 926.96 g/mol, XLogP of 7.60, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156860594 is sourced from PubChem (CID 156860594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).