CID 89230995

C23H22BFN6O2S — CID 89230995

IUPAC—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)nc12
InChIInChI=1S/C23H22BFN6O2S/c24-20-14-28-31-22(27-13-16-3-1-9-26-12-16)11-21(29-23(20)31)17-4-2-10-30(15-17)34(32,33)19-7-5-18(25)6-8-19/h1,3,5-9,11-12,14,17,27H,2,4,10,13,15H2
InChIKeyQTDSXCSSUYZCOH-UHFFFAOYSA-N
MW476.35 g/mol
LogP2.24
Rot. Bonds6

About CID 89230995

CID 89230995 (PubChem CID 89230995) has the molecular formula C23H22BFN6O2S and a molecular weight of 476.35 g/mol.

Molecular Properties

Compound NameCID 89230995
PubChem CID89230995
Molecular FormulaC23H22BFN6O2S
Molecular Weight476.35 g/mol
Exact Mass476.16
IUPAC Name—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)nc12
InChIInChI=1S/C23H22BFN6O2S/c24-20-14-28-31-22(27-13-16-3-1-9-26-12-16)11-21(29-23(20)31)17-4-2-10-30(15-17)34(32,33)19-7-5-18(25)6-8-19/h1,3,5-9,11-12,14,17,27H,2,4,10,13,15H2
InChIKeyQTDSXCSSUYZCOH-UHFFFAOYSA-N
XLogP2.24
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.35
LogP ≤ 52.24
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 CID 89230995?
The IUPAC name of CID 89230995 (CID 89230995) is not available.
What is the SMILES notation for CID 89230995?
The canonical SMILES for CID 89230995 is [B]c1cnn2c(NCc3cccnc3)cc(C3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)nc12.
What is the InChIKey of CID 89230995?
The InChIKey is QTDSXCSSUYZCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BFN6O2S/c24-20-14-28-31-22(27-13-16-3-1-9-26-12-16)11-21(29-23(20)31)17-4-2-10-30(15-17)34(32,33)19-7-5-18(25)6-8-19/h1,3,5-9,11-12,14,17,27H,2,4,10,13,15H2.
What are the key properties of CID 89230995?
CID 89230995 has a molecular weight of 476.35 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89230995 is sourced from PubChem (CID 89230995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).