CID 159883293

C57H63BCl2F3N12O10 — CID 159883293

IUPAC—
SMILESC=CC(=O)Cl.C=CC(=O)N1CCN(c2ccc(C(N)=O)c(-c3ccc(F)c(OC)c3)n2)CC1.COc1cc(-c2nc(N3CCNCC3)ccc2C(N)=O)ccc1F.COc1cc(O[B]O)ccc1F.NC(=O)c1ccc(N2CCNCC2)nc1Cl
InChIInChI=1S/C20H21FN4O3.C17H19FN4O2.C10H13ClN4O.C7H7BFO3.C3H3ClO/c1-3-18(26)25-10-8-24(9-11-25)17-7-5-14(20(22)27)19(23-17)13-4-6-15(21)16(12-13)28-2;1-24-14-10-11(2-4-13(14)18)16-12(17(19)23)3-5-15(21-16)22-8-6-20-7-9-22;11-9-7(10(12)16)1-2-8(14-9)15-5-3-13-4-6-15;1-11-7-4-5(12-8-10)2-3-6(7)9;1-2-3(4)5/h3-7,12H,1,8-11H2,2H3,(H2,22,27);2-5,10,20H,6-9H2,1H3,(H2,19,23);1-2,13H,3-6H2,(H2,12,16);2-4,10H,1H3;2H,1H2
InChIKeyBAIGMQVUPVMAAT-UHFFFAOYSA-N
MW1214.92 g/mol
LogP5.16
Rot. Bonds15

About CID 159883293

CID 159883293 (PubChem CID 159883293) has the molecular formula C57H63BCl2F3N12O10 and a molecular weight of 1214.92 g/mol.

Molecular Properties

Compound NameCID 159883293
PubChem CID159883293
Molecular FormulaC57H63BCl2F3N12O10
Molecular Weight1214.92 g/mol
Exact Mass1213.42
IUPAC Name—
SMILESC=CC(=O)Cl.C=CC(=O)N1CCN(c2ccc(C(N)=O)c(-c3ccc(F)c(OC)c3)n2)CC1.COc1cc(-c2nc(N3CCNCC3)ccc2C(N)=O)ccc1F.COc1cc(O[B]O)ccc1F.NC(=O)c1ccc(N2CCNCC2)nc1Cl
InChIInChI=1S/C20H21FN4O3.C17H19FN4O2.C10H13ClN4O.C7H7BFO3.C3H3ClO/c1-3-18(26)25-10-8-24(9-11-25)17-7-5-14(20(22)27)19(23-17)13-4-6-15(21)16(12-13)28-2;1-24-14-10-11(2-4-13(14)18)16-12(17(19)23)3-5-15(21-16)22-8-6-20-7-9-22;11-9-7(10(12)16)1-2-8(14-9)15-5-3-13-4-6-15;1-11-7-4-5(12-8-10)2-3-6(7)9;1-2-3(4)5/h3-7,12H,1,8-11H2,2H3,(H2,22,27);2-5,10,20H,6-9H2,1H3,(H2,19,23);1-2,13H,3-6H2,(H2,12,16);2-4,10H,1H3;2H,1H2
InChIKeyBAIGMQVUPVMAAT-UHFFFAOYSA-N
XLogP5.16
TPSA296.25 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001214.92
LogP ≤ 55.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 159883293?
The IUPAC name of CID 159883293 (CID 159883293) is not available.
What is the SMILES notation for CID 159883293?
The canonical SMILES for CID 159883293 is C=CC(=O)Cl.C=CC(=O)N1CCN(c2ccc(C(N)=O)c(-c3ccc(F)c(OC)c3)n2)CC1.COc1cc(-c2nc(N3CCNCC3)ccc2C(N)=O)ccc1F.COc1cc(O[B]O)ccc1F.NC(=O)c1ccc(N2CCNCC2)nc1Cl.
What is the InChIKey of CID 159883293?
The InChIKey is BAIGMQVUPVMAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3.C17H19FN4O2.C10H13ClN4O.C7H7BFO3.C3H3ClO/c1-3-18(26)25-10-8-24(9-11-25)17-7-5-14(20(22)27)19(23-17)13-4-6-15(21)16(12-13)28-2;1-24-14-10-11(2-4-13(14)18)16-12(17(19)23)3-5-15(21-16)22-8-6-20-7-9-22;11-9-7(10(12)16)1-2-8(14-9)15-5-3-13-4-6-15;1-11-7-4-5(12-8-10)2-3-6(7)9;1-2-3(4)5/h3-7,12H,1,8-11H2,2H3,(H2,22,27);2-5,10,20H,6-9H2,1H3,(H2,19,23);1-2,13H,3-6H2,(H2,12,16);2-4,10H,1H3;2H,1H2.
What are the key properties of CID 159883293?
CID 159883293 has a molecular weight of 1214.92 g/mol, XLogP of 5.16, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159883293 is sourced from PubChem (CID 159883293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).