CID 88907586

C26H25BClF2N5O — CID 88907586

IUPAC—
SMILES[B]N1CCC[C@@H](Cn2c(-c3ccc(OC)cc3Cl)cc3cnc(NCc4ccc(F)c(F)c4)nc32)C1
InChIInChI=1S/C26H25BClF2N5O/c1-36-19-5-6-20(21(28)11-19)24-10-18-13-32-26(31-12-16-4-7-22(29)23(30)9-16)33-25(18)35(24)15-17-3-2-8-34(27)14-17/h4-7,9-11,13,17H,2-3,8,12,14-15H2,1H3,(H,31,32,33)/t17-/m1/s1
InChIKeyMGGMMPOBXDPRKM-QGZVFWFLSA-N
MW507.78 g/mol
LogP5.45
Rot. Bonds7

About CID 88907586

CID 88907586 (PubChem CID 88907586) has the molecular formula C26H25BClF2N5O and a molecular weight of 507.78 g/mol.

Molecular Properties

Compound NameCID 88907586
PubChem CID88907586
Molecular FormulaC26H25BClF2N5O
Molecular Weight507.78 g/mol
Exact Mass507.18
IUPAC Name—
SMILES[B]N1CCC[C@@H](Cn2c(-c3ccc(OC)cc3Cl)cc3cnc(NCc4ccc(F)c(F)c4)nc32)C1
InChIInChI=1S/C26H25BClF2N5O/c1-36-19-5-6-20(21(28)11-19)24-10-18-13-32-26(31-12-16-4-7-22(29)23(30)9-16)33-25(18)35(24)15-17-3-2-8-34(27)14-17/h4-7,9-11,13,17H,2-3,8,12,14-15H2,1H3,(H,31,32,33)/t17-/m1/s1
InChIKeyMGGMMPOBXDPRKM-QGZVFWFLSA-N
XLogP5.45
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.78
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 88907586?
The IUPAC name of CID 88907586 (CID 88907586) is not available.
What is the SMILES notation for CID 88907586?
The canonical SMILES for CID 88907586 is [B]N1CCC[C@@H](Cn2c(-c3ccc(OC)cc3Cl)cc3cnc(NCc4ccc(F)c(F)c4)nc32)C1.
What is the InChIKey of CID 88907586?
The InChIKey is MGGMMPOBXDPRKM-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H25BClF2N5O/c1-36-19-5-6-20(21(28)11-19)24-10-18-13-32-26(31-12-16-4-7-22(29)23(30)9-16)33-25(18)35(24)15-17-3-2-8-34(27)14-17/h4-7,9-11,13,17H,2-3,8,12,14-15H2,1H3,(H,31,32,33)/t17-/m1/s1.
What are the key properties of CID 88907586?
CID 88907586 has a molecular weight of 507.78 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88907586 is sourced from PubChem (CID 88907586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).