CID 157260430

C32H29BF2N4NaO8 — CID 157260430

IUPAC—
SMILESCOC(=O)c1ccc(-c2cc(NC(C)=O)ncc2C=O)c(F)c1.COC(=O)c1ccc(-c2cc(NC(C)=O)ncc2CO)c(F)c1.[B].[H-].[Na+]
InChIInChI=1S/C16H15FN2O4.C16H13FN2O4.B.Na.H/c2*1-9(21)19-15-6-13(11(8-20)7-18-15)12-4-3-10(5-14(12)17)16(22)23-2;;;/h3-7,20H,8H2,1-2H3,(H,18,19,21);3-8H,1-2H3,(H,18,19,21);;;/q;;;+1;-1
InChIKeyRUAVWCTVJDLGJH-UHFFFAOYSA-N
MW669.40 g/mol
LogP1.31
Rot. Bonds8

About CID 157260430

CID 157260430 (PubChem CID 157260430) has the molecular formula C32H29BF2N4NaO8 and a molecular weight of 669.40 g/mol.

Molecular Properties

Compound NameCID 157260430
PubChem CID157260430
Molecular FormulaC32H29BF2N4NaO8
Molecular Weight669.40 g/mol
Exact Mass669.19
IUPAC Name—
SMILESCOC(=O)c1ccc(-c2cc(NC(C)=O)ncc2C=O)c(F)c1.COC(=O)c1ccc(-c2cc(NC(C)=O)ncc2CO)c(F)c1.[B].[H-].[Na+]
InChIInChI=1S/C16H15FN2O4.C16H13FN2O4.B.Na.H/c2*1-9(21)19-15-6-13(11(8-20)7-18-15)12-4-3-10(5-14(12)17)16(22)23-2;;;/h3-7,20H,8H2,1-2H3,(H,18,19,21);3-8H,1-2H3,(H,18,19,21);;;/q;;;+1;-1
InChIKeyRUAVWCTVJDLGJH-UHFFFAOYSA-N
XLogP1.31
TPSA173.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.40
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157260430?
The IUPAC name of CID 157260430 (CID 157260430) is not available.
What is the SMILES notation for CID 157260430?
The canonical SMILES for CID 157260430 is COC(=O)c1ccc(-c2cc(NC(C)=O)ncc2C=O)c(F)c1.COC(=O)c1ccc(-c2cc(NC(C)=O)ncc2CO)c(F)c1.[B].[H-].[Na+].
What is the InChIKey of CID 157260430?
The InChIKey is RUAVWCTVJDLGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O4.C16H13FN2O4.B.Na.H/c2*1-9(21)19-15-6-13(11(8-20)7-18-15)12-4-3-10(5-14(12)17)16(22)23-2;;;/h3-7,20H,8H2,1-2H3,(H,18,19,21);3-8H,1-2H3,(H,18,19,21);;;/q;;;+1;-1.
What are the key properties of CID 157260430?
CID 157260430 has a molecular weight of 669.40 g/mol, XLogP of 1.31, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157260430 is sourced from PubChem (CID 157260430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).