CID 159475038

C75H90ClF3N10O16 — CID 159475038

IUPAC—
SMILESCCOC(=O)C(=O)Cl.CCOC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C#N)c2)n(C)c1C.CCOC(=O)C1=C(C)C=C(C)C1.CCOC(=O)c1c(C)cc(C)n1C.Cc1c(C(=O)C(=O)O)c(C)n(C)c1C(=O)Nc1ccc(F)c(C#N)c1.Cc1cc(C)n(C)c1C(=O)Nc1ccc(F)c(C#N)c1.[2H][2H].[2H][2H].[H][2H].[H][2H].[H][2H]
InChIInChI=1S/C19H18FN3O4.C17H14FN3O4.C15H14FN3O.C10H15NO2.C10H14O2.C4H5ClO3.5H2/c1-5-27-19(26)17(24)15-10(2)16(23(4)11(15)3)18(25)22-13-6-7-14(20)12(8-13)9-21;1-8-13(15(22)17(24)25)9(2)21(3)14(8)16(23)20-11-4-5-12(18)10(6-11)7-19;1-9-6-10(2)19(3)14(9)15(20)18-12-4-5-13(16)11(7-12)8-17;1-5-13-10(12)9-7(2)6-8(3)11(9)4;1-4-12-10(11)9-6-7(2)5-8(9)3;1-2-8-4(7)3(5)6;;;;;/h6-8H,5H2,1-4H3,(H,22,25);4-6H,1-3H3,(H,20,23)(H,24,25);4-7H,1-3H3,(H,18,20);6H,5H2,1-4H3;5H,4,6H2,1-3H3;2H2,1H3;5*1H/i;;;;;;2*1+1D;3*1+1
InChIKeyLWGSWZOPUKRSKW-IQAHPYFPSA-N
MW1487.09 g/mol
LogP13.31
Rot. Bonds17

About CID 159475038

CID 159475038 (PubChem CID 159475038) has the molecular formula C75H90ClF3N10O16 and a molecular weight of 1487.09 g/mol.

Molecular Properties

Compound NameCID 159475038
PubChem CID159475038
Molecular FormulaC75H90ClF3N10O16
Molecular Weight1487.09 g/mol
Exact Mass1485.66
IUPAC Name—
SMILESCCOC(=O)C(=O)Cl.CCOC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C#N)c2)n(C)c1C.CCOC(=O)C1=C(C)C=C(C)C1.CCOC(=O)c1c(C)cc(C)n1C.Cc1c(C(=O)C(=O)O)c(C)n(C)c1C(=O)Nc1ccc(F)c(C#N)c1.Cc1cc(C)n(C)c1C(=O)Nc1ccc(F)c(C#N)c1.[2H][2H].[2H][2H].[H][2H].[H][2H].[H][2H]
InChIInChI=1S/C19H18FN3O4.C17H14FN3O4.C15H14FN3O.C10H15NO2.C10H14O2.C4H5ClO3.5H2/c1-5-27-19(26)17(24)15-10(2)16(23(4)11(15)3)18(25)22-13-6-7-14(20)12(8-13)9-21;1-8-13(15(22)17(24)25)9(2)21(3)14(8)16(23)20-11-4-5-12(18)10(6-11)7-19;1-9-6-10(2)19(3)14(9)15(20)18-12-4-5-13(16)11(7-12)8-17;1-5-13-10(12)9-7(2)6-8(3)11(9)4;1-4-12-10(11)9-6-7(2)5-8(9)3;1-2-8-4(7)3(5)6;;;;;/h6-8H,5H2,1-4H3,(H,22,25);4-6H,1-3H3,(H,20,23)(H,24,25);4-7H,1-3H3,(H,18,20);6H,5H2,1-4H3;5H,4,6H2,1-3H3;2H2,1H3;5*1H/i;;;;;;2*1+1D;3*1+1
InChIKeyLWGSWZOPUKRSKW-IQAHPYFPSA-N
XLogP13.31
TPSA372.10 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001487.09
LogP ≤ 513.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159475038?
The IUPAC name of CID 159475038 (CID 159475038) is not available.
What is the SMILES notation for CID 159475038?
The canonical SMILES for CID 159475038 is CCOC(=O)C(=O)Cl.CCOC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C#N)c2)n(C)c1C.CCOC(=O)C1=C(C)C=C(C)C1.CCOC(=O)c1c(C)cc(C)n1C.Cc1c(C(=O)C(=O)O)c(C)n(C)c1C(=O)Nc1ccc(F)c(C#N)c1.Cc1cc(C)n(C)c1C(=O)Nc1ccc(F)c(C#N)c1.[2H][2H].[2H][2H].[H][2H].[H][2H].[H][2H].
What is the InChIKey of CID 159475038?
The InChIKey is LWGSWZOPUKRSKW-IQAHPYFPSA-N. The full InChI is InChI=1S/C19H18FN3O4.C17H14FN3O4.C15H14FN3O.C10H15NO2.C10H14O2.C4H5ClO3.5H2/c1-5-27-19(26)17(24)15-10(2)16(23(4)11(15)3)18(25)22-13-6-7-14(20)12(8-13)9-21;1-8-13(15(22)17(24)25)9(2)21(3)14(8)16(23)20-11-4-5-12(18)10(6-11)7-19;1-9-6-10(2)19(3)14(9)15(20)18-12-4-5-13(16)11(7-12)8-17;1-5-13-10(12)9-7(2)6-8(3)11(9)4;1-4-12-10(11)9-6-7(2)5-8(9)3;1-2-8-4(7)3(5)6;;;;;/h6-8H,5H2,1-4H3,(H,22,25);4-6H,1-3H3,(H,20,23)(H,24,25);4-7H,1-3H3,(H,18,20);6H,5H2,1-4H3;5H,4,6H2,1-3H3;2H2,1H3;5*1H/i;;;;;;2*1+1D;3*1+1.
What are the key properties of CID 159475038?
CID 159475038 has a molecular weight of 1487.09 g/mol, XLogP of 13.31, 17 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159475038 is sourced from PubChem (CID 159475038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).