CID 158427693

C77H87B16Cl2F8KN8O14 — CID 158427693

IUPAC—
SMILESCC(C)(C)OC(=O)Cc1ccc(O)cc1F.CC(C)(C)OC(=O)Cc1ccc(Oc2cc(NC(=O)C3CC3)ncn2)cc1F.CC(C)(C)OC(=O)Cc1ccc(Oc2ccnc(Cl)c2)cc1F.CC(C)(C)[O-].Fc1ccnc(Cl)c1.Nc1ccc(Oc2ccnc(NC(=O)C3CC3)c2)cc1F.O=CC(F)(F)F.[2H]CC.[B]B([B])B([B])B(B([B])[B])B(B([B])[B])B([B])[B].[K+]
InChIInChI=1S/C20H22FN3O4.C17H17ClFNO3.C15H14FN3O2.C12H15FO3.C5H3ClFN.C4H9O.C2HF3O.C2H6.B16.K/c1-20(2,3)28-18(25)8-13-6-7-14(9-15(13)21)27-17-10-16(22-11-23-17)24-19(26)12-4-5-12;1-17(2,3)23-16(21)8-11-4-5-12(9-14(11)19)22-13-6-7-20-15(18)10-13;16-12-7-10(3-4-13(12)17)21-11-5-6-18-14(8-11)19-15(20)9-1-2-9;1-12(2,3)16-11(15)6-8-4-5-9(14)7-10(8)13;6-5-3-4(7)1-2-8-5;1-4(2,3)5;3-2(4,5)1-6;1-2;1-10(2)14(9)16(13(7)8)15(11(3)4)12(5)6;/h6-7,9-12H,4-5,8H2,1-3H3,(H,22,23,24,26);4-7,9-10H,8H2,1-3H3;3-9H,1-2,17H2,(H,18,19,20);4-5,7,14H,6H2,1-3H3;1-3H;1-3H3;1H;1-2H3;;/q;;;;;-1;;;;+1/i;;;;;;;1D;;
InChIKeyDXAHRKRZTMCVLW-SPKVUICESA-N
MW1784.57 g/mol
LogP8.25
Rot. Bonds22

About CID 158427693

CID 158427693 (PubChem CID 158427693) has the molecular formula C77H87B16Cl2F8KN8O14 and a molecular weight of 1784.57 g/mol.

Molecular Properties

Compound NameCID 158427693
PubChem CID158427693
Molecular FormulaC77H87B16Cl2F8KN8O14
Molecular Weight1784.57 g/mol
Exact Mass1785.68
IUPAC Name—
SMILESCC(C)(C)OC(=O)Cc1ccc(O)cc1F.CC(C)(C)OC(=O)Cc1ccc(Oc2cc(NC(=O)C3CC3)ncn2)cc1F.CC(C)(C)OC(=O)Cc1ccc(Oc2ccnc(Cl)c2)cc1F.CC(C)(C)[O-].Fc1ccnc(Cl)c1.Nc1ccc(Oc2ccnc(NC(=O)C3CC3)c2)cc1F.O=CC(F)(F)F.[2H]CC.[B]B([B])B([B])B(B([B])[B])B(B([B])[B])B([B])[B].[K+]
InChIInChI=1S/C20H22FN3O4.C17H17ClFNO3.C15H14FN3O2.C12H15FO3.C5H3ClFN.C4H9O.C2HF3O.C2H6.B16.K/c1-20(2,3)28-18(25)8-13-6-7-14(9-15(13)21)27-17-10-16(22-11-23-17)24-19(26)12-4-5-12;1-17(2,3)23-16(21)8-11-4-5-12(9-14(11)19)22-13-6-7-20-15(18)10-13;16-12-7-10(3-4-13(12)17)21-11-5-6-18-14(8-11)19-15(20)9-1-2-9;1-12(2,3)16-11(15)6-8-4-5-9(14)7-10(8)13;6-5-3-4(7)1-2-8-5;1-4(2,3)5;3-2(4,5)1-6;1-2;1-10(2)14(9)16(13(7)8)15(11(3)4)12(5)6;/h6-7,9-12H,4-5,8H2,1-3H3,(H,22,23,24,26);4-7,9-10H,8H2,1-3H3;3-9H,1-2,17H2,(H,18,19,20);4-5,7,14H,6H2,1-3H3;1-3H;1-3H3;1H;1-2H3;;/q;;;;;-1;;;;+1/i;;;;;;;1D;;
InChIKeyDXAHRKRZTMCVLW-SPKVUICESA-N
XLogP8.25
TPSA315.62 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001784.57
LogP ≤ 58.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 158427693 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 158427693?
The IUPAC name of CID 158427693 (CID 158427693) is not available.
What is the SMILES notation for CID 158427693?
The canonical SMILES for CID 158427693 is CC(C)(C)OC(=O)Cc1ccc(O)cc1F.CC(C)(C)OC(=O)Cc1ccc(Oc2cc(NC(=O)C3CC3)ncn2)cc1F.CC(C)(C)OC(=O)Cc1ccc(Oc2ccnc(Cl)c2)cc1F.CC(C)(C)[O-].Fc1ccnc(Cl)c1.Nc1ccc(Oc2ccnc(NC(=O)C3CC3)c2)cc1F.O=CC(F)(F)F.[2H]CC.[B]B([B])B([B])B(B([B])[B])B(B([B])[B])B([B])[B].[K+].
What is the InChIKey of CID 158427693?
The InChIKey is DXAHRKRZTMCVLW-SPKVUICESA-N. The full InChI is InChI=1S/C20H22FN3O4.C17H17ClFNO3.C15H14FN3O2.C12H15FO3.C5H3ClFN.C4H9O.C2HF3O.C2H6.B16.K/c1-20(2,3)28-18(25)8-13-6-7-14(9-15(13)21)27-17-10-16(22-11-23-17)24-19(26)12-4-5-12;1-17(2,3)23-16(21)8-11-4-5-12(9-14(11)19)22-13-6-7-20-15(18)10-13;16-12-7-10(3-4-13(12)17)21-11-5-6-18-14(8-11)19-15(20)9-1-2-9;1-12(2,3)16-11(15)6-8-4-5-9(14)7-10(8)13;6-5-3-4(7)1-2-8-5;1-4(2,3)5;3-2(4,5)1-6;1-2;1-10(2)14(9)16(13(7)8)15(11(3)4)12(5)6;/h6-7,9-12H,4-5,8H2,1-3H3,(H,22,23,24,26);4-7,9-10H,8H2,1-3H3;3-9H,1-2,17H2,(H,18,19,20);4-5,7,14H,6H2,1-3H3;1-3H;1-3H3;1H;1-2H3;;/q;;;;;-1;;;;+1/i;;;;;;;1D;;.
What are the key properties of CID 158427693?
CID 158427693 has a molecular weight of 1784.57 g/mol, XLogP of 8.25, 22 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158427693 is sourced from PubChem (CID 158427693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).