CID 159055337

C41H50BCl2F2N8O6 — CID 159055337

IUPAC—
SMILESCC(C)(O)Cn1c(COC2CC2)nc2c(Cl)nc3cc(F)ccc3c21.CC(C)(O)Cn1c(COC2CC2)nc2c(N)nc3cc(F)ccc3c21.N.O=C(Cl)COC1CC1.[B]
InChIInChI=1S/C18H19ClFN3O2.C18H21FN4O2.C5H7ClO2.B.H3N/c1-18(2,24)9-23-14(8-25-11-4-5-11)22-15-16(23)12-6-3-10(20)7-13(12)21-17(15)19;1-18(2,24)9-23-14(8-25-11-4-5-11)22-15-16(23)12-6-3-10(19)7-13(12)21-17(15)20;6-5(7)3-8-4-1-2-4;;/h3,6-7,11,24H,4-5,8-9H2,1-2H3;3,6-7,11,24H,4-5,8-9H2,1-2H3,(H2,20,21);4H,1-3H2;;1H3
InChIKeyFBOIFUVHYJSPDF-UHFFFAOYSA-N
MW870.61 g/mol
LogP7.29
Rot. Bonds13

About CID 159055337

CID 159055337 (PubChem CID 159055337) has the molecular formula C41H50BCl2F2N8O6 and a molecular weight of 870.61 g/mol.

Molecular Properties

Compound NameCID 159055337
PubChem CID159055337
Molecular FormulaC41H50BCl2F2N8O6
Molecular Weight870.61 g/mol
Exact Mass869.33
IUPAC Name—
SMILESCC(C)(O)Cn1c(COC2CC2)nc2c(Cl)nc3cc(F)ccc3c21.CC(C)(O)Cn1c(COC2CC2)nc2c(N)nc3cc(F)ccc3c21.N.O=C(Cl)COC1CC1.[B]
InChIInChI=1S/C18H19ClFN3O2.C18H21FN4O2.C5H7ClO2.B.H3N/c1-18(2,24)9-23-14(8-25-11-4-5-11)22-15-16(23)12-6-3-10(20)7-13(12)21-17(15)19;1-18(2,24)9-23-14(8-25-11-4-5-11)22-15-16(23)12-6-3-10(19)7-13(12)21-17(15)20;6-5(7)3-8-4-1-2-4;;/h3,6-7,11,24H,4-5,8-9H2,1-2H3;3,6-7,11,24H,4-5,8-9H2,1-2H3,(H2,20,21);4H,1-3H2;;1H3
InChIKeyFBOIFUVHYJSPDF-UHFFFAOYSA-N
XLogP7.29
TPSA207.66 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.61
LogP ≤ 57.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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1-[4-amino-2-(ethylsulfinylmethyl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;1-[4-amino-7-fluoro-2-(methylsulfinylmethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol
CID 161180886
1-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methoxy]-3-methylurea
CID 11164204
1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol chloride
CID 76902470
3-[[4-amino-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-7-yl]methyl]phenol
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CID 58833647
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CID 149195534
1-[4-amino-2-(ethoxymethyl)-7-[(3-piperidin-4-ylphenyl)methyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol
CID 175941305
1-[4-amino-2-(methoxymethyl)-7-(4-methylsulfonylbutyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol
CID 146731928
2-[3-[4-amino-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-7-yl]phenyl]morpholine-4-carbaldehyde
CID 87586946
1-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]-3-cyclopentylurea
CID 118231808

Frequently Asked Questions

What is the IUPAC name of CID 159055337?
The IUPAC name of CID 159055337 (CID 159055337) is not available.
What is the SMILES notation for CID 159055337?
The canonical SMILES for CID 159055337 is CC(C)(O)Cn1c(COC2CC2)nc2c(Cl)nc3cc(F)ccc3c21.CC(C)(O)Cn1c(COC2CC2)nc2c(N)nc3cc(F)ccc3c21.N.O=C(Cl)COC1CC1.[B].
What is the InChIKey of CID 159055337?
The InChIKey is FBOIFUVHYJSPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3O2.C18H21FN4O2.C5H7ClO2.B.H3N/c1-18(2,24)9-23-14(8-25-11-4-5-11)22-15-16(23)12-6-3-10(20)7-13(12)21-17(15)19;1-18(2,24)9-23-14(8-25-11-4-5-11)22-15-16(23)12-6-3-10(19)7-13(12)21-17(15)20;6-5(7)3-8-4-1-2-4;;/h3,6-7,11,24H,4-5,8-9H2,1-2H3;3,6-7,11,24H,4-5,8-9H2,1-2H3,(H2,20,21);4H,1-3H2;;1H3.
What are the key properties of CID 159055337?
CID 159055337 has a molecular weight of 870.61 g/mol, XLogP of 7.29, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159055337 is sourced from PubChem (CID 159055337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).