CID 165406400

C20H16B2FN5O6 — CID 165406400

IUPAC—
SMILES[B]C([B])(F)C(O)(O)Oc1ccc(COc2cnc3c(c2)CN(c2ccc(=O)n(C)n2)C3=O)nc1
InChIInChI=1S/C20H16B2FN5O6/c1-27-16(29)5-4-15(26-27)28-9-11-6-14(8-25-17(11)18(28)30)33-10-12-2-3-13(7-24-12)34-20(31,32)19(21,22)23/h2-8,31-32H,9-10H2,1H3
InChIKeyFBCDILUDZYQLAQ-UHFFFAOYSA-N
MW463.00 g/mol
LogP-0.71
Rot. Bonds7

About CID 165406400

CID 165406400 (PubChem CID 165406400) has the molecular formula C20H16B2FN5O6 and a molecular weight of 463.00 g/mol.

Molecular Properties

Compound NameCID 165406400
PubChem CID165406400
Molecular FormulaC20H16B2FN5O6
Molecular Weight463.00 g/mol
Exact Mass463.13
IUPAC Name—
SMILES[B]C([B])(F)C(O)(O)Oc1ccc(COc2cnc3c(c2)CN(c2ccc(=O)n(C)n2)C3=O)nc1
InChIInChI=1S/C20H16B2FN5O6/c1-27-16(29)5-4-15(26-27)28-9-11-6-14(8-25-17(11)18(28)30)33-10-12-2-3-13(7-24-12)34-20(31,32)19(21,22)23/h2-8,31-32H,9-10H2,1H3
InChIKeyFBCDILUDZYQLAQ-UHFFFAOYSA-N
XLogP-0.71
TPSA139.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.00
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-(1-methyl-6-oxopyridazin-3-yl)-3-[[5-(1,1,2,2-tetradeuterio-2-fluoroethoxy)-2-pyridinyl]methoxy]-5H-pyrrolo[3,4-b]pyridin-7-one
CID 166011764
6-[(5-methoxy-2-pyridinyl)methoxy]-2-(1-methyl-6-oxopyridazin-3-yl)-3H-isoindol-1-one
CID 165406380
[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]-3-pyridinyl] sulfite
CID 165406481
5-[(6-fluoro-5-methoxy-2-pyridinyl)methoxy]-2-(1-methyl-6-oxopyridazin-3-yl)-3H-isoindol-1-one
CID 165406376
dipotassium;5-[(5-methoxy-2-pyridinyl)methoxy]-2-[6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]-3H-isoindol-1-one;carbonate
CID 174189987
5-[(5-fluoro-4-methoxy-2-pyridinyl)methoxy]-2-(6-oxo-1H-pyridazin-3-yl)-3H-isoindol-1-one
CID 165406387
2-methyl-6-[5-[(5-propoxy-2-pyridinyl)methoxy]-1,3-benzoxazol-2-yl]pyridazin-3-one
CID 155091413
tert-butyl 2-[2-[2-[[6-[[2-(1-methyl-6-oxopyridazin-3-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]acetate
CID 155074537
5-hydroxy-2-[6-oxo-1-(2-trimethylsilylethoxymethyl)pyridazin-3-yl]-3H-isoindol-1-one
CID 165406423
2-methyl-6-[(2-pyridin-3-yl-[1,3]oxazolo[5,4-b]pyridin-6-yl)oxymethyl]pyridazin-3-one
CID 118905318
7-[(5-methoxy-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride;hydrochloride
CID 162459106
5-[(4-fluoro-5-methoxy-2-pyridinyl)methoxy]-2-(1-methyl-6-methylidenepyridazin-3-yl)-3H-isoindol-1-one
CID 167650738

Frequently Asked Questions

What is the IUPAC name of CID 165406400?
The IUPAC name of CID 165406400 (CID 165406400) is not available.
What is the SMILES notation for CID 165406400?
The canonical SMILES for CID 165406400 is [B]C([B])(F)C(O)(O)Oc1ccc(COc2cnc3c(c2)CN(c2ccc(=O)n(C)n2)C3=O)nc1.
What is the InChIKey of CID 165406400?
The InChIKey is FBCDILUDZYQLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16B2FN5O6/c1-27-16(29)5-4-15(26-27)28-9-11-6-14(8-25-17(11)18(28)30)33-10-12-2-3-13(7-24-12)34-20(31,32)19(21,22)23/h2-8,31-32H,9-10H2,1H3.
What are the key properties of CID 165406400?
CID 165406400 has a molecular weight of 463.00 g/mol, XLogP of -0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165406400 is sourced from PubChem (CID 165406400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).