US11084800, Cpd No. 1

C24H25B10FN6O3 — CID 153456679

IUPAC—
SMILES[B]B([B])B([B])B(B([B])[B])B1CC1CNC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21
InChIInChI=1S/C24H25B10FN6O3/c1-13(42)23-19-5-15(16-8-36-14(2)37-9-16)3-4-20(19)41(39-23)12-22(43)40-11-18(35)6-21(40)24(44)38-10-17-7-30(17)34(32(27)28)33(29)31(25)26/h3-5,8-9,17-18,21H,6-7,10-12H2,1-2H3,(H,38,44)/t17?,18-,21+/m1/s1
InChIKeyYDHCOMNZLBOUIJ-MBSQGRNLSA-N
MW572.62 g/mol
LogP-1.44
Rot. Bonds11

About US11084800, Cpd No. 1

US11084800, Cpd No. 1 (PubChem CID 153456679) has the molecular formula C24H25B10FN6O3 and a molecular weight of 572.62 g/mol.

Molecular Properties

Compound NameUS11084800, Cpd No. 1
PubChem CID153456679
Molecular FormulaC24H25B10FN6O3
Molecular Weight572.62 g/mol
Exact Mass574.29
IUPAC Name—
SMILES[B]B([B])B([B])B(B([B])[B])B1CC1CNC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21
InChIInChI=1S/C24H25B10FN6O3/c1-13(42)23-19-5-15(16-8-36-14(2)37-9-16)3-4-20(19)41(39-23)12-22(43)40-11-18(35)6-21(40)24(44)38-10-17-7-30(17)34(32(27)28)33(29)31(25)26/h3-5,8-9,17-18,21H,6-7,10-12H2,1-2H3,(H,38,44)/t17?,18-,21+/m1/s1
InChIKeyYDHCOMNZLBOUIJ-MBSQGRNLSA-N
XLogP-1.44
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.62
LogP ≤ 5-1.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of US11084800, Cpd No. 1?
The IUPAC name of US11084800, Cpd No. 1 (CID 153456679) is not available.
What is the SMILES notation for US11084800, Cpd No. 1?
The canonical SMILES for US11084800, Cpd No. 1 is [B]B([B])B([B])B(B([B])[B])B1CC1CNC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21.
What is the InChIKey of US11084800, Cpd No. 1?
The InChIKey is YDHCOMNZLBOUIJ-MBSQGRNLSA-N. The full InChI is InChI=1S/C24H25B10FN6O3/c1-13(42)23-19-5-15(16-8-36-14(2)37-9-16)3-4-20(19)41(39-23)12-22(43)40-11-18(35)6-21(40)24(44)38-10-17-7-30(17)34(32(27)28)33(29)31(25)26/h3-5,8-9,17-18,21H,6-7,10-12H2,1-2H3,(H,38,44)/t17?,18-,21+/m1/s1.
What are the key properties of US11084800, Cpd No. 1?
US11084800, Cpd No. 1 has a molecular weight of 572.62 g/mol, XLogP of -1.44, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for US11084800, Cpd No. 1 is sourced from PubChem (CID 153456679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).