CID 159106352

C49H52BBrClF2N7O8 — CID 159106352

IUPAC—
SMILESCN1C(=O)C2(CC3(CCOC(C)(C)C3)Oc3ccc(-c4ccc(F)c(Cl)c4)cc32)N=C1N.CN1C(=O)C2(CC3(CCOC(C)(C)C3)Oc3ccc(Br)cc32)N=C1N.N#Cc1cc(B(O)O)ccc1F
InChIInChI=1S/C24H25ClFN3O3.C18H22BrN3O3.C7H5BFNO2/c1-22(2)12-23(8-9-31-22)13-24(20(30)29(3)21(27)28-24)16-10-14(5-7-19(16)32-23)15-4-6-18(26)17(25)11-15;1-16(2)9-17(6-7-24-16)10-18(14(23)22(3)15(20)21-18)12-8-11(19)4-5-13(12)25-17;9-7-2-1-6(8(11)12)3-5(7)4-10/h4-7,10-11H,8-9,12-13H2,1-3H3,(H2,27,28);4-5,8H,6-7,9-10H2,1-3H3,(H2,20,21);1-3,11-12H
InChIKeyKDXZBDLQGIXQIW-UHFFFAOYSA-N
MW1031.16 g/mol
LogP6.16
Rot. Bonds2

About CID 159106352

CID 159106352 (PubChem CID 159106352) has the molecular formula C49H52BBrClF2N7O8 and a molecular weight of 1031.16 g/mol.

Molecular Properties

Compound NameCID 159106352
PubChem CID159106352
Molecular FormulaC49H52BBrClF2N7O8
Molecular Weight1031.16 g/mol
Exact Mass1029.28
IUPAC Name—
SMILESCN1C(=O)C2(CC3(CCOC(C)(C)C3)Oc3ccc(-c4ccc(F)c(Cl)c4)cc32)N=C1N.CN1C(=O)C2(CC3(CCOC(C)(C)C3)Oc3ccc(Br)cc32)N=C1N.N#Cc1cc(B(O)O)ccc1F
InChIInChI=1S/C24H25ClFN3O3.C18H22BrN3O3.C7H5BFNO2/c1-22(2)12-23(8-9-31-22)13-24(20(30)29(3)21(27)28-24)16-10-14(5-7-19(16)32-23)15-4-6-18(26)17(25)11-15;1-16(2)9-17(6-7-24-16)10-18(14(23)22(3)15(20)21-18)12-8-11(19)4-5-13(12)25-17;9-7-2-1-6(8(11)12)3-5(7)4-10/h4-7,10-11H,8-9,12-13H2,1-3H3,(H2,27,28);4-5,8H,6-7,9-10H2,1-3H3,(H2,20,21);1-3,11-12H
InChIKeyKDXZBDLQGIXQIW-UHFFFAOYSA-N
XLogP6.16
TPSA218.55 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.16
LogP ≤ 56.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159106352?
The IUPAC name of CID 159106352 (CID 159106352) is not available.
What is the SMILES notation for CID 159106352?
The canonical SMILES for CID 159106352 is CN1C(=O)C2(CC3(CCOC(C)(C)C3)Oc3ccc(-c4ccc(F)c(Cl)c4)cc32)N=C1N.CN1C(=O)C2(CC3(CCOC(C)(C)C3)Oc3ccc(Br)cc32)N=C1N.N#Cc1cc(B(O)O)ccc1F.
What is the InChIKey of CID 159106352?
The InChIKey is KDXZBDLQGIXQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O3.C18H22BrN3O3.C7H5BFNO2/c1-22(2)12-23(8-9-31-22)13-24(20(30)29(3)21(27)28-24)16-10-14(5-7-19(16)32-23)15-4-6-18(26)17(25)11-15;1-16(2)9-17(6-7-24-16)10-18(14(23)22(3)15(20)21-18)12-8-11(19)4-5-13(12)25-17;9-7-2-1-6(8(11)12)3-5(7)4-10/h4-7,10-11H,8-9,12-13H2,1-3H3,(H2,27,28);4-5,8H,6-7,9-10H2,1-3H3,(H2,20,21);1-3,11-12H.
What are the key properties of CID 159106352?
CID 159106352 has a molecular weight of 1031.16 g/mol, XLogP of 6.16, 2 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159106352 is sourced from PubChem (CID 159106352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).