CID 158079464

C57H68ClFKN9O11 — CID 158079464

IUPAC—
SMILESCO.COC(=O)c1ccc2c(n1)CCN(C(=O)CCc1ccccc1)C2.COC(=O)c1ccc2c(n1)CCNC2.Cl.N[O-].O=C(NO)c1ccc2c(n1)CCN(C(=O)CCc1ccccc1)C2.O=C=NCc1ccccc1.[2H]CF.[K+]
InChIInChI=1S/C19H20N2O3.C18H19N3O3.C10H12N2O2.C8H7NO.CH3F.CH4O.ClH.K.H2NO/c1-24-19(23)17-9-8-15-13-21(12-11-16(15)20-17)18(22)10-7-14-5-3-2-4-6-14;22-17(9-6-13-4-2-1-3-5-13)21-11-10-15-14(12-21)7-8-16(19-15)18(23)20-24;1-14-10(13)9-3-2-7-6-11-5-4-8(7)12-9;10-7-9-6-8-4-2-1-3-5-8;2*1-2;;;1-2/h2-6,8-9H,7,10-13H2,1H3;1-5,7-8,24H,6,9-12H2,(H,20,23);2-3,11H,4-6H2,1H3;1-5H,6H2;1H3;2H,1H3;1H;;1H2/q;;;;;;;+1;-1/i;;;;1D;;;;
InChIKeyWKAAHGQKFOAUCA-HHVZCZSDSA-N
MW1149.78 g/mol
LogP3.20
Rot. Bonds11

About CID 158079464

CID 158079464 (PubChem CID 158079464) has the molecular formula C57H68ClFKN9O11 and a molecular weight of 1149.78 g/mol.

Molecular Properties

Compound NameCID 158079464
PubChem CID158079464
Molecular FormulaC57H68ClFKN9O11
Molecular Weight1149.78 g/mol
Exact Mass1148.44
IUPAC Name—
SMILESCO.COC(=O)c1ccc2c(n1)CCN(C(=O)CCc1ccccc1)C2.COC(=O)c1ccc2c(n1)CCNC2.Cl.N[O-].O=C(NO)c1ccc2c(n1)CCN(C(=O)CCc1ccccc1)C2.O=C=NCc1ccccc1.[2H]CF.[K+]
InChIInChI=1S/C19H20N2O3.C18H19N3O3.C10H12N2O2.C8H7NO.CH3F.CH4O.ClH.K.H2NO/c1-24-19(23)17-9-8-15-13-21(12-11-16(15)20-17)18(22)10-7-14-5-3-2-4-6-14;22-17(9-6-13-4-2-1-3-5-13)21-11-10-15-14(12-21)7-8-16(19-15)18(23)20-24;1-14-10(13)9-3-2-7-6-11-5-4-8(7)12-9;10-7-9-6-8-4-2-1-3-5-8;2*1-2;;;1-2/h2-6,8-9H,7,10-13H2,1H3;1-5,7-8,24H,6,9-12H2,(H,20,23);2-3,11H,4-6H2,1H3;1-5H,6H2;1H3;2H,1H3;1H;;1H2/q;;;;;;;+1;-1/i;;;;1D;;;;
InChIKeyWKAAHGQKFOAUCA-HHVZCZSDSA-N
XLogP3.20
TPSA291.99 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001149.78
LogP ≤ 53.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158079464?
The IUPAC name of CID 158079464 (CID 158079464) is not available.
What is the SMILES notation for CID 158079464?
The canonical SMILES for CID 158079464 is CO.COC(=O)c1ccc2c(n1)CCN(C(=O)CCc1ccccc1)C2.COC(=O)c1ccc2c(n1)CCNC2.Cl.N[O-].O=C(NO)c1ccc2c(n1)CCN(C(=O)CCc1ccccc1)C2.O=C=NCc1ccccc1.[2H]CF.[K+].
What is the InChIKey of CID 158079464?
The InChIKey is WKAAHGQKFOAUCA-HHVZCZSDSA-N. The full InChI is InChI=1S/C19H20N2O3.C18H19N3O3.C10H12N2O2.C8H7NO.CH3F.CH4O.ClH.K.H2NO/c1-24-19(23)17-9-8-15-13-21(12-11-16(15)20-17)18(22)10-7-14-5-3-2-4-6-14;22-17(9-6-13-4-2-1-3-5-13)21-11-10-15-14(12-21)7-8-16(19-15)18(23)20-24;1-14-10(13)9-3-2-7-6-11-5-4-8(7)12-9;10-7-9-6-8-4-2-1-3-5-8;2*1-2;;;1-2/h2-6,8-9H,7,10-13H2,1H3;1-5,7-8,24H,6,9-12H2,(H,20,23);2-3,11H,4-6H2,1H3;1-5H,6H2;1H3;2H,1H3;1H;;1H2/q;;;;;;;+1;-1/i;;;;1D;;;;.
What are the key properties of CID 158079464?
CID 158079464 has a molecular weight of 1149.78 g/mol, XLogP of 3.20, 11 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158079464 is sourced from PubChem (CID 158079464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).