CID 162044579

C12H13BFN2O3 — CID 162044579

IUPAC—
SMILESO[B]Oc1c(F)ccc2cnn(C3CCCCO3)c12
InChIInChI=1S/C12H13BFN2O3/c14-9-5-4-8-7-15-16(10-3-1-2-6-18-10)11(8)12(9)19-13-17/h4-5,7,10,17H,1-3,6H2
InChIKeyLSROHZYKTZMSIU-UHFFFAOYSA-N
MW263.06 g/mol
LogP1.78
Rot. Bonds3

About CID 162044579

CID 162044579 (PubChem CID 162044579) has the molecular formula C12H13BFN2O3 and a molecular weight of 263.06 g/mol.

Molecular Properties

Compound NameCID 162044579
PubChem CID162044579
Molecular FormulaC12H13BFN2O3
Molecular Weight263.06 g/mol
Exact Mass263.10
IUPAC Name—
SMILESO[B]Oc1c(F)ccc2cnn(C3CCCCO3)c12
InChIInChI=1S/C12H13BFN2O3/c14-9-5-4-8-7-15-16(10-3-1-2-6-18-10)11(8)12(9)19-13-17/h4-5,7,10,17H,1-3,6H2
InChIKeyLSROHZYKTZMSIU-UHFFFAOYSA-N
XLogP1.78
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.06
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 148973784
CID 148973784
5-bromo-7-fluoro-1-[(2R)-oxan-2-yl]indazole
CID 129379553
tert-butyl N-[7-methoxy-1-(oxan-2-yl)indazol-6-yl]carbamate
CID 171597592
5-chloro-1-(oxan-2-yl)indazole
CID 138754771
5-(2,6-difluorophenoxy)-2-(oxan-2-yl)pyridazin-3-one
CID 66875398
7-azido-1-(oxan-2-yl)indazole
CID 169325768
7-nitro-1-[(2R)-oxan-2-yl]indazole
CID 97052367
1-[(2S)-oxan-2-yl]indazole
CID 124562379
2-[[1-(oxan-2-yl)indazol-7-yl]amino]ethene-1,1,2-tricarbonitrile
CID 168608920
6-bromo-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine
CID 169212239
cis-(1S,3S)-1-(3-fluoro-2-methylphenyl)-3-[7-fluoro-1-(oxan-2-yl)indazol-6-yl]cyclopentane-1-carboxylic acid
CID 118870430
1-[6-methyl-1-(oxan-2-yl)indazol-7-yl]-2-oxocyclohexane-1-carboxylic acid
CID 146380372

Frequently Asked Questions

What is the IUPAC name of CID 162044579?
The IUPAC name of CID 162044579 (CID 162044579) is not available.
What is the SMILES notation for CID 162044579?
The canonical SMILES for CID 162044579 is O[B]Oc1c(F)ccc2cnn(C3CCCCO3)c12.
What is the InChIKey of CID 162044579?
The InChIKey is LSROHZYKTZMSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BFN2O3/c14-9-5-4-8-7-15-16(10-3-1-2-6-18-10)11(8)12(9)19-13-17/h4-5,7,10,17H,1-3,6H2.
What are the key properties of CID 162044579?
CID 162044579 has a molecular weight of 263.06 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162044579 is sourced from PubChem (CID 162044579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).