CID 159408093

C71H83BBr2Cl3FN7O14 — CID 159408093

IUPAC—
SMILESC=CC(=O)Cl.C=CC(=O)N1CC[C@H](Oc2cc(-c3ccc(O)c(Cl)c3)cc3c2C(C)=NC3)C1.CC(C)(C)OC(=O)N1CC[C@H](O)C1.CC1=NCc2cc(Br)cc(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)c21.Cc1nn(C2CCCCO2)c2cc(Br)cc(F)c12.O[B]Oc1ccc(O)c(Cl)c1
InChIInChI=1S/C22H21ClN2O3.C18H23BrN2O3.C13H14BrFN2O.C9H17NO3.C6H5BClO3.C3H3ClO/c1-3-21(27)25-7-6-17(12-25)28-20-10-15(8-16-11-24-13(2)22(16)20)14-4-5-19(26)18(23)9-14;1-11-16-12(9-20-11)7-13(19)8-15(16)23-14-5-6-21(10-14)17(22)24-18(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/h3-5,8-10,17,26H,1,6-7,11-12H2,2H3;7-8,14H,5-6,9-10H2,1-4H3;6-7,12H,2-5H2,1H3;7,11H,4-6H2,1-3H3;1-3,9-10H;2H,1H2/t17-;14-;;7-;;/m00.0../s1
InChIKeyJYHZIDMLZNQOQJ-LZQVIXAGSA-N
MW1554.46 g/mol
LogP15.18
Rot. Bonds10

About CID 159408093

CID 159408093 (PubChem CID 159408093) has the molecular formula C71H83BBr2Cl3FN7O14 and a molecular weight of 1554.46 g/mol.

Molecular Properties

Compound NameCID 159408093
PubChem CID159408093
Molecular FormulaC71H83BBr2Cl3FN7O14
Molecular Weight1554.46 g/mol
Exact Mass1550.35
IUPAC Name—
SMILESC=CC(=O)Cl.C=CC(=O)N1CC[C@H](Oc2cc(-c3ccc(O)c(Cl)c3)cc3c2C(C)=NC3)C1.CC(C)(C)OC(=O)N1CC[C@H](O)C1.CC1=NCc2cc(Br)cc(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)c21.Cc1nn(C2CCCCO2)c2cc(Br)cc(F)c12.O[B]Oc1ccc(O)c(Cl)c1
InChIInChI=1S/C22H21ClN2O3.C18H23BrN2O3.C13H14BrFN2O.C9H17NO3.C6H5BClO3.C3H3ClO/c1-3-21(27)25-7-6-17(12-25)28-20-10-15(8-16-11-24-13(2)22(16)20)14-4-5-19(26)18(23)9-14;1-11-16-12(9-20-11)7-13(19)8-15(16)23-14-5-6-21(10-14)17(22)24-18(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/h3-5,8-10,17,26H,1,6-7,11-12H2,2H3;7-8,14H,5-6,9-10H2,1-4H3;6-7,12H,2-5H2,1H3;7,11H,4-6H2,1-3H3;1-3,9-10H;2H,1H2/t17-;14-;;7-;;/m00.0../s1
InChIKeyJYHZIDMLZNQOQJ-LZQVIXAGSA-N
XLogP15.18
TPSA256.84 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001554.46
LogP ≤ 515.18
H-Bond Donors ≤ 54
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'}

Analyze CID 159408093 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 159408093?
The IUPAC name of CID 159408093 (CID 159408093) is not available.
What is the SMILES notation for CID 159408093?
The canonical SMILES for CID 159408093 is C=CC(=O)Cl.C=CC(=O)N1CC[C@H](Oc2cc(-c3ccc(O)c(Cl)c3)cc3c2C(C)=NC3)C1.CC(C)(C)OC(=O)N1CC[C@H](O)C1.CC1=NCc2cc(Br)cc(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)c21.Cc1nn(C2CCCCO2)c2cc(Br)cc(F)c12.O[B]Oc1ccc(O)c(Cl)c1.
What is the InChIKey of CID 159408093?
The InChIKey is JYHZIDMLZNQOQJ-LZQVIXAGSA-N. The full InChI is InChI=1S/C22H21ClN2O3.C18H23BrN2O3.C13H14BrFN2O.C9H17NO3.C6H5BClO3.C3H3ClO/c1-3-21(27)25-7-6-17(12-25)28-20-10-15(8-16-11-24-13(2)22(16)20)14-4-5-19(26)18(23)9-14;1-11-16-12(9-20-11)7-13(19)8-15(16)23-14-5-6-21(10-14)17(22)24-18(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/h3-5,8-10,17,26H,1,6-7,11-12H2,2H3;7-8,14H,5-6,9-10H2,1-4H3;6-7,12H,2-5H2,1H3;7,11H,4-6H2,1-3H3;1-3,9-10H;2H,1H2/t17-;14-;;7-;;/m00.0../s1.
What are the key properties of CID 159408093?
CID 159408093 has a molecular weight of 1554.46 g/mol, XLogP of 15.18, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159408093 is sourced from PubChem (CID 159408093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).