CID 174134846

C24H16BClF2N8O3 — CID 174134846

IUPAC—
SMILES[B][C@]12CC[C@@H](c3ncc(-c4ccnc(C(=O)O)c4F)[nH]3)N1C(=O)C=C(c1c(-n3cnnn3)ccc(Cl)c1F)C2
InChIInChI=1S/C24H16BClF2N8O3/c25-24-5-3-16(22-30-9-14(32-22)12-4-6-29-21(19(12)27)23(38)39)36(24)17(37)7-11(8-24)18-15(35-10-31-33-34-35)2-1-13(26)20(18)28/h1-2,4,6-7,9-10,16H,3,5,8H2,(H,30,32)(H,38,39)/t16-,24+/m0/s1
InChIKeyBEWKOYFJGNGGFL-UPCLLVRISA-N
MW548.71 g/mol
LogP3.09
Rot. Bonds5

About CID 174134846

CID 174134846 (PubChem CID 174134846) has the molecular formula C24H16BClF2N8O3 and a molecular weight of 548.71 g/mol.

Molecular Properties

Compound NameCID 174134846
PubChem CID174134846
Molecular FormulaC24H16BClF2N8O3
Molecular Weight548.71 g/mol
Exact Mass548.11
IUPAC Name—
SMILES[B][C@]12CC[C@@H](c3ncc(-c4ccnc(C(=O)O)c4F)[nH]3)N1C(=O)C=C(c1c(-n3cnnn3)ccc(Cl)c1F)C2
InChIInChI=1S/C24H16BClF2N8O3/c25-24-5-3-16(22-30-9-14(32-22)12-4-6-29-21(19(12)27)23(38)39)36(24)17(37)7-11(8-24)18-15(35-10-31-33-34-35)2-1-13(26)20(18)28/h1-2,4,6-7,9-10,16H,3,5,8H2,(H,30,32)(H,38,39)/t16-,24+/m0/s1
InChIKeyBEWKOYFJGNGGFL-UPCLLVRISA-N
XLogP3.09
TPSA142.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.71
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 CID 174134846?
The IUPAC name of CID 174134846 (CID 174134846) is not available.
What is the SMILES notation for CID 174134846?
The canonical SMILES for CID 174134846 is [B][C@]12CC[C@@H](c3ncc(-c4ccnc(C(=O)O)c4F)[nH]3)N1C(=O)C=C(c1c(-n3cnnn3)ccc(Cl)c1F)C2.
What is the InChIKey of CID 174134846?
The InChIKey is BEWKOYFJGNGGFL-UPCLLVRISA-N. The full InChI is InChI=1S/C24H16BClF2N8O3/c25-24-5-3-16(22-30-9-14(32-22)12-4-6-29-21(19(12)27)23(38)39)36(24)17(37)7-11(8-24)18-15(35-10-31-33-34-35)2-1-13(26)20(18)28/h1-2,4,6-7,9-10,16H,3,5,8H2,(H,30,32)(H,38,39)/t16-,24+/m0/s1.
What are the key properties of CID 174134846?
CID 174134846 has a molecular weight of 548.71 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174134846 is sourced from PubChem (CID 174134846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).