CID 160818186

C101H100F8N30O5 — CID 160818186

IUPAC—
SMILESC=C1NC(C)(C)COc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1NC(F)(F)COc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1NC(F)COc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1NC2(CC2)COc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.[2H]C([2H])([2H])N1c2ccn3ncc(c3n2)C(=C)NC2(CC2)COc2ncc(F)cc2C12CC2
InChIInChI=1S/2C21H21FN6O.C21H23FN6O.C19H17F3N6O.C19H18F2N6O/c2*1-13-15-11-24-28-8-3-17(25-18(15)28)27(2)21(6-7-21)16-9-14(22)10-23-19(16)29-12-20(26-13)4-5-20;1-13-15-11-24-28-8-5-17(25-18(15)28)27(4)21(6-7-21)16-9-14(22)10-23-19(16)29-12-20(2,3)26-13;1-11-13-9-24-28-6-3-15(25-16(13)28)27(2)18(4-5-18)14-7-12(20)8-23-17(14)29-10-19(21,22)26-11;1-11-13-9-23-27-6-3-16(25-17(13)27)26(2)19(4-5-19)14-7-12(20)8-22-18(14)28-10-15(21)24-11/h2*3,8-11,26H,1,4-7,12H2,2H3;5,8-11,26H,1,6-7,12H2,2-4H3;3,6-9,26H,1,4-5,10H2,2H3;3,6-9,15,24H,1,4-5,10H2,2H3/i2D3;;;;
InChIKeySFELXECKMWNLLJ-NOYBVTDPSA-N
MW1969.12 g/mol
LogP14.44
Rot. Bonds1

About CID 160818186

CID 160818186 (PubChem CID 160818186) has the molecular formula C101H100F8N30O5 and a molecular weight of 1969.12 g/mol.

Molecular Properties

Compound NameCID 160818186
PubChem CID160818186
Molecular FormulaC101H100F8N30O5
Molecular Weight1969.12 g/mol
Exact Mass1967.86
IUPAC Name—
SMILESC=C1NC(C)(C)COc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1NC(F)(F)COc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1NC(F)COc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1NC2(CC2)COc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.[2H]C([2H])([2H])N1c2ccn3ncc(c3n2)C(=C)NC2(CC2)COc2ncc(F)cc2C12CC2
InChIInChI=1S/2C21H21FN6O.C21H23FN6O.C19H17F3N6O.C19H18F2N6O/c2*1-13-15-11-24-28-8-3-17(25-18(15)28)27(2)21(6-7-21)16-9-14(22)10-23-19(16)29-12-20(26-13)4-5-20;1-13-15-11-24-28-8-5-17(25-18(15)28)27(4)21(6-7-21)16-9-14(22)10-23-19(16)29-12-20(2,3)26-13;1-11-13-9-24-28-6-3-15(25-16(13)28)27(2)18(4-5-18)14-7-12(20)8-23-17(14)29-10-19(21,22)26-11;1-11-13-9-23-27-6-3-16(25-17(13)27)26(2)19(4-5-19)14-7-12(20)8-22-18(14)28-10-15(21)24-11/h2*3,8-11,26H,1,4-7,12H2,2H3;5,8-11,26H,1,6-7,12H2,2-4H3;3,6-9,26H,1,4-5,10H2,2H3;3,6-9,15,24H,1,4-5,10H2,2H3/i2D3;;;;
InChIKeySFELXECKMWNLLJ-NOYBVTDPSA-N
XLogP14.44
TPSA337.90 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds1
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001969.12
LogP ≤ 514.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160818186?
The IUPAC name of CID 160818186 (CID 160818186) is not available.
What is the SMILES notation for CID 160818186?
The canonical SMILES for CID 160818186 is C=C1NC(C)(C)COc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1NC(F)(F)COc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1NC(F)COc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1NC2(CC2)COc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.[2H]C([2H])([2H])N1c2ccn3ncc(c3n2)C(=C)NC2(CC2)COc2ncc(F)cc2C12CC2.
What is the InChIKey of CID 160818186?
The InChIKey is SFELXECKMWNLLJ-NOYBVTDPSA-N. The full InChI is InChI=1S/2C21H21FN6O.C21H23FN6O.C19H17F3N6O.C19H18F2N6O/c2*1-13-15-11-24-28-8-3-17(25-18(15)28)27(2)21(6-7-21)16-9-14(22)10-23-19(16)29-12-20(26-13)4-5-20;1-13-15-11-24-28-8-5-17(25-18(15)28)27(4)21(6-7-21)16-9-14(22)10-23-19(16)29-12-20(2,3)26-13;1-11-13-9-24-28-6-3-15(25-16(13)28)27(2)18(4-5-18)14-7-12(20)8-23-17(14)29-10-19(21,22)26-11;1-11-13-9-23-27-6-3-16(25-17(13)27)26(2)19(4-5-19)14-7-12(20)8-22-18(14)28-10-15(21)24-11/h2*3,8-11,26H,1,4-7,12H2,2H3;5,8-11,26H,1,6-7,12H2,2-4H3;3,6-9,26H,1,4-5,10H2,2H3;3,6-9,15,24H,1,4-5,10H2,2H3/i2D3;;;;.
What are the key properties of CID 160818186?
CID 160818186 has a molecular weight of 1969.12 g/mol, XLogP of 14.44, 1 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160818186 is sourced from PubChem (CID 160818186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).