CID 162225271

C84H97B3Br2F4N9O11 — CID 162225271

IUPAC—
SMILESBrc1ccc2c(c1)CCN2.C1CCOC1.CC(=O)N1CCc2cc(-c3cncc(F)c3)ccc21.CC(C)(C)OC(=O)N1CCc2cc(-c3cncc(F)c3)ccc21.CC(C)(C)OC(=O)N1CCc2cc(Br)ccc21.CC(C)(O)C(C)(C)O.C[B]OOCB=O.Fc1cncc(-c2ccc3c(c2)CCN3)c1.[B]c1cncc(F)c1
InChIInChI=1S/C18H19FN2O2.C15H13FN2O.C13H16BrNO2.C13H11FN2.C8H8BrN.C6H14O2.C5H3BFN.C4H8O.C2H5B2O3/c1-18(2,3)23-17(22)21-7-6-13-8-12(4-5-16(13)21)14-9-15(19)11-20-10-14;1-10(19)18-5-4-12-6-11(2-3-15(12)18)13-7-14(16)9-17-8-13;1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15;14-12-6-11(7-15-8-12)9-1-2-13-10(5-9)3-4-16-13;9-7-1-2-8-6(5-7)3-4-10-8;1-5(2,7)6(3,4)8;6-4-1-5(7)3-8-2-4;1-2-4-5-3-1;1-3-7-6-2-4-5/h4-5,8-11H,6-7H2,1-3H3;2-3,6-9H,4-5H2,1H3;4-5,8H,6-7H2,1-3H3;1-2,5-8,16H,3-4H2;1-2,5,10H,3-4H2;7-8H,1-4H3;1-3H;1-4H2;2H2,1H3
InChIKeyBTSXOEXDQZTUBB-UHFFFAOYSA-N
MW1676.99 g/mol
LogP16.95
Rot. Bonds8

About CID 162225271

CID 162225271 (PubChem CID 162225271) has the molecular formula C84H97B3Br2F4N9O11 and a molecular weight of 1676.99 g/mol.

Molecular Properties

Compound NameCID 162225271
PubChem CID162225271
Molecular FormulaC84H97B3Br2F4N9O11
Molecular Weight1676.99 g/mol
Exact Mass1674.59
IUPAC Name—
SMILESBrc1ccc2c(c1)CCN2.C1CCOC1.CC(=O)N1CCc2cc(-c3cncc(F)c3)ccc21.CC(C)(C)OC(=O)N1CCc2cc(-c3cncc(F)c3)ccc21.CC(C)(C)OC(=O)N1CCc2cc(Br)ccc21.CC(C)(O)C(C)(C)O.C[B]OOCB=O.Fc1cncc(-c2ccc3c(c2)CCN3)c1.[B]c1cncc(F)c1
InChIInChI=1S/C18H19FN2O2.C15H13FN2O.C13H16BrNO2.C13H11FN2.C8H8BrN.C6H14O2.C5H3BFN.C4H8O.C2H5B2O3/c1-18(2,3)23-17(22)21-7-6-13-8-12(4-5-16(13)21)14-9-15(19)11-20-10-14;1-10(19)18-5-4-12-6-11(2-3-15(12)18)13-7-14(16)9-17-8-13;1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15;14-12-6-11(7-15-8-12)9-1-2-13-10(5-9)3-4-16-13;9-7-1-2-8-6(5-7)3-4-10-8;1-5(2,7)6(3,4)8;6-4-1-5(7)3-8-2-4;1-2-4-5-3-1;1-3-7-6-2-4-5/h4-5,8-11H,6-7H2,1-3H3;2-3,6-9H,4-5H2,1H3;4-5,8H,6-7H2,1-3H3;1-2,5-8,16H,3-4H2;1-2,5,10H,3-4H2;7-8H,1-4H3;1-3H;1-4H2;2H2,1H3
InChIKeyBTSXOEXDQZTUBB-UHFFFAOYSA-N
XLogP16.95
TPSA240.23 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001676.99
LogP ≤ 516.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162225271?
The IUPAC name of CID 162225271 (CID 162225271) is not available.
What is the SMILES notation for CID 162225271?
The canonical SMILES for CID 162225271 is Brc1ccc2c(c1)CCN2.C1CCOC1.CC(=O)N1CCc2cc(-c3cncc(F)c3)ccc21.CC(C)(C)OC(=O)N1CCc2cc(-c3cncc(F)c3)ccc21.CC(C)(C)OC(=O)N1CCc2cc(Br)ccc21.CC(C)(O)C(C)(C)O.C[B]OOCB=O.Fc1cncc(-c2ccc3c(c2)CCN3)c1.[B]c1cncc(F)c1.
What is the InChIKey of CID 162225271?
The InChIKey is BTSXOEXDQZTUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2.C15H13FN2O.C13H16BrNO2.C13H11FN2.C8H8BrN.C6H14O2.C5H3BFN.C4H8O.C2H5B2O3/c1-18(2,3)23-17(22)21-7-6-13-8-12(4-5-16(13)21)14-9-15(19)11-20-10-14;1-10(19)18-5-4-12-6-11(2-3-15(12)18)13-7-14(16)9-17-8-13;1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15;14-12-6-11(7-15-8-12)9-1-2-13-10(5-9)3-4-16-13;9-7-1-2-8-6(5-7)3-4-10-8;1-5(2,7)6(3,4)8;6-4-1-5(7)3-8-2-4;1-2-4-5-3-1;1-3-7-6-2-4-5/h4-5,8-11H,6-7H2,1-3H3;2-3,6-9H,4-5H2,1H3;4-5,8H,6-7H2,1-3H3;1-2,5-8,16H,3-4H2;1-2,5,10H,3-4H2;7-8H,1-4H3;1-3H;1-4H2;2H2,1H3.
What are the key properties of CID 162225271?
CID 162225271 has a molecular weight of 1676.99 g/mol, XLogP of 16.95, 8 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162225271 is sourced from PubChem (CID 162225271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).