CID 164953742

C69H81BBr2Cl3FN9O14 — CID 164953742

IUPAC—
SMILESC=CC(=O)Cl.C=CC(=O)N1CC[C@H](Oc2cc(-c3ccc(O)c(Cl)c3)cc3n[nH]c(C)c23)C1.CC(C)(C)OC(=O)N1CC[C@H](O)C1.Cc1[nH]nc2cc(Br)cc(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)c12.Cc1nn(C2CCCCO2)c2cc(Br)cc(F)c12.O[B]Oc1ccc(O)c(Cl)c1
InChIInChI=1S/C21H20ClN3O3.C17H22BrN3O3.C13H14BrFN2O.C9H17NO3.C6H5BClO3.C3H3ClO/c1-3-20(27)25-7-6-15(11-25)28-19-10-14(9-17-21(19)12(2)23-24-17)13-4-5-18(26)16(22)8-13;1-10-15-13(20-19-10)7-11(18)8-14(15)23-12-5-6-21(9-12)16(22)24-17(2,3)4;1-8-13-10(15)6-9(14)7-11(13)17(16-8)12-4-2-3-5-18-12;1-9(2,3)13-8(12)10-5-4-7(11)6-10;8-5-3-4(11-7-10)1-2-6(5)9;1-2-3(4)5/h3-5,8-10,15,26H,1,6-7,11H2,2H3,(H,23,24);7-8,12H,5-6,9H2,1-4H3,(H,19,20);6-7,12H,2-5H2,1H3;7,11H,4-6H2,1-3H3;1-3,9-10H;2H,1H2/t15-;12-;;7-;;/m00.0../s1
InChIKeyONUGHBKDOWZHRO-SFJQMKSQSA-N
MW1556.43 g/mol
LogP14.91
Rot. Bonds10

About CID 164953742

CID 164953742 (PubChem CID 164953742) has the molecular formula C69H81BBr2Cl3FN9O14 and a molecular weight of 1556.43 g/mol.

Molecular Properties

Compound NameCID 164953742
PubChem CID164953742
Molecular FormulaC69H81BBr2Cl3FN9O14
Molecular Weight1556.43 g/mol
Exact Mass1552.34
IUPAC Name—
SMILESC=CC(=O)Cl.C=CC(=O)N1CC[C@H](Oc2cc(-c3ccc(O)c(Cl)c3)cc3n[nH]c(C)c23)C1.CC(C)(C)OC(=O)N1CC[C@H](O)C1.Cc1[nH]nc2cc(Br)cc(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)c12.Cc1nn(C2CCCCO2)c2cc(Br)cc(F)c12.O[B]Oc1ccc(O)c(Cl)c1
InChIInChI=1S/C21H20ClN3O3.C17H22BrN3O3.C13H14BrFN2O.C9H17NO3.C6H5BClO3.C3H3ClO/c1-3-20(27)25-7-6-15(11-25)28-19-10-14(9-17-21(19)12(2)23-24-17)13-4-5-18(26)16(22)8-13;1-10-15-13(20-19-10)7-11(18)8-14(15)23-12-5-6-21(9-12)16(22)24-17(2,3)4;1-8-13-10(15)6-9(14)7-11(13)17(16-8)12-4-2-3-5-18-12;1-9(2,3)13-8(12)10-5-4-7(11)6-10;8-5-3-4(11-7-10)1-2-6(5)9;1-2-3(4)5/h3-5,8-10,15,26H,1,6-7,11H2,2H3,(H,23,24);7-8,12H,5-6,9H2,1-4H3,(H,19,20);6-7,12H,2-5H2,1H3;7,11H,4-6H2,1-3H3;1-3,9-10H;2H,1H2/t15-;12-;;7-;;/m00.0../s1
InChIKeyONUGHBKDOWZHRO-SFJQMKSQSA-N
XLogP14.91
TPSA289.48 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001556.43
LogP ≤ 514.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 164953742?
The IUPAC name of CID 164953742 (CID 164953742) is not available.
What is the SMILES notation for CID 164953742?
The canonical SMILES for CID 164953742 is C=CC(=O)Cl.C=CC(=O)N1CC[C@H](Oc2cc(-c3ccc(O)c(Cl)c3)cc3n[nH]c(C)c23)C1.CC(C)(C)OC(=O)N1CC[C@H](O)C1.Cc1[nH]nc2cc(Br)cc(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)c12.Cc1nn(C2CCCCO2)c2cc(Br)cc(F)c12.O[B]Oc1ccc(O)c(Cl)c1.
What is the InChIKey of CID 164953742?
The InChIKey is ONUGHBKDOWZHRO-SFJQMKSQSA-N. The full InChI is InChI=1S/C21H20ClN3O3.C17H22BrN3O3.C13H14BrFN2O.C9H17NO3.C6H5BClO3.C3H3ClO/c1-3-20(27)25-7-6-15(11-25)28-19-10-14(9-17-21(19)12(2)23-24-17)13-4-5-18(26)16(22)8-13;1-10-15-13(20-19-10)7-11(18)8-14(15)23-12-5-6-21(9-12)16(22)24-17(2,3)4;1-8-13-10(15)6-9(14)7-11(13)17(16-8)12-4-2-3-5-18-12;1-9(2,3)13-8(12)10-5-4-7(11)6-10;8-5-3-4(11-7-10)1-2-6(5)9;1-2-3(4)5/h3-5,8-10,15,26H,1,6-7,11H2,2H3,(H,23,24);7-8,12H,5-6,9H2,1-4H3,(H,19,20);6-7,12H,2-5H2,1H3;7,11H,4-6H2,1-3H3;1-3,9-10H;2H,1H2/t15-;12-;;7-;;/m00.0../s1.
What are the key properties of CID 164953742?
CID 164953742 has a molecular weight of 1556.43 g/mol, XLogP of 14.91, 10 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164953742 is sourced from PubChem (CID 164953742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).