CID 159696333

C64H75BF2N8NaO11 — CID 159696333

IUPAC—
SMILESCC(=O)O.CC(=O)OOC(C)=O.COc1cc(N2CCN(C3CCC(c4c[nH]c5cc(F)ccc45)CC3)CC2)c2ncccc2c1.COc1cc(N2CCNCC2)c2ncccc2c1.O=C1CCC(c2c[nH]c3cc(F)ccc23)CC1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C28H31FN4O.C14H14FNO.C14H17N3O.C4H6O4.C2H3BO2.C2H4O2.Na/c1-34-23-15-20-3-2-10-30-28(20)27(17-23)33-13-11-32(12-14-33)22-7-4-19(5-8-22)25-18-31-26-16-21(29)6-9-24(25)26;15-10-3-6-12-13(8-16-14(12)7-10)9-1-4-11(17)5-2-9;1-18-12-9-11-3-2-4-16-14(11)13(10-12)17-7-5-15-6-8-17;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2(3)4;/h2-3,6,9-10,15-19,22,31H,4-5,7-8,11-14H2,1H3;3,6-9,16H,1-2,4-5H2;2-4,9-10,15H,5-8H2,1H3;1-2H3;1H3;1H3,(H,3,4);/q;;;;-1;;+1
InChIKeyHNLGHIGTYZDBOI-UHFFFAOYSA-N
MW1204.15 g/mol
LogP7.65
Rot. Bonds7

About CID 159696333

CID 159696333 (PubChem CID 159696333) has the molecular formula C64H75BF2N8NaO11 and a molecular weight of 1204.15 g/mol.

Molecular Properties

Compound NameCID 159696333
PubChem CID159696333
Molecular FormulaC64H75BF2N8NaO11
Molecular Weight1204.15 g/mol
Exact Mass1203.55
IUPAC Name—
SMILESCC(=O)O.CC(=O)OOC(C)=O.COc1cc(N2CCN(C3CCC(c4c[nH]c5cc(F)ccc45)CC3)CC2)c2ncccc2c1.COc1cc(N2CCNCC2)c2ncccc2c1.O=C1CCC(c2c[nH]c3cc(F)ccc23)CC1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C28H31FN4O.C14H14FNO.C14H17N3O.C4H6O4.C2H3BO2.C2H4O2.Na/c1-34-23-15-20-3-2-10-30-28(20)27(17-23)33-13-11-32(12-14-33)22-7-4-19(5-8-22)25-18-31-26-16-21(29)6-9-24(25)26;15-10-3-6-12-13(8-16-14(12)7-10)9-1-4-11(17)5-2-9;1-18-12-9-11-3-2-4-16-14(11)13(10-12)17-7-5-15-6-8-17;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2(3)4;/h2-3,6,9-10,15-19,22,31H,4-5,7-8,11-14H2,1H3;3,6-9,16H,1-2,4-5H2;2-4,9-10,15H,5-8H2,1H3;1-2H3;1H3;1H3,(H,3,4);/q;;;;-1;;+1
InChIKeyHNLGHIGTYZDBOI-UHFFFAOYSA-N
XLogP7.65
TPSA230.84 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001204.15
LogP ≤ 57.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

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8-[4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl]-5-methylidenequinolin-6-one
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[8-[4-[1-(5-fluoroquinolin-8-yl)piperidin-4-yl]piperazin-1-yl]quinolin-6-yl] hydrogen sulfate
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CID 25029539
1-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-phenoxyethanone
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Frequently Asked Questions

What is the IUPAC name of CID 159696333?
The IUPAC name of CID 159696333 (CID 159696333) is not available.
What is the SMILES notation for CID 159696333?
The canonical SMILES for CID 159696333 is CC(=O)O.CC(=O)OOC(C)=O.COc1cc(N2CCN(C3CCC(c4c[nH]c5cc(F)ccc45)CC3)CC2)c2ncccc2c1.COc1cc(N2CCNCC2)c2ncccc2c1.O=C1CCC(c2c[nH]c3cc(F)ccc23)CC1.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 159696333?
The InChIKey is HNLGHIGTYZDBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O.C14H14FNO.C14H17N3O.C4H6O4.C2H3BO2.C2H4O2.Na/c1-34-23-15-20-3-2-10-30-28(20)27(17-23)33-13-11-32(12-14-33)22-7-4-19(5-8-22)25-18-31-26-16-21(29)6-9-24(25)26;15-10-3-6-12-13(8-16-14(12)7-10)9-1-4-11(17)5-2-9;1-18-12-9-11-3-2-4-16-14(11)13(10-12)17-7-5-15-6-8-17;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2(3)4;/h2-3,6,9-10,15-19,22,31H,4-5,7-8,11-14H2,1H3;3,6-9,16H,1-2,4-5H2;2-4,9-10,15H,5-8H2,1H3;1-2H3;1H3;1H3,(H,3,4);/q;;;;-1;;+1.
What are the key properties of CID 159696333?
CID 159696333 has a molecular weight of 1204.15 g/mol, XLogP of 7.65, 7 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159696333 is sourced from PubChem (CID 159696333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).