CID 174066440

C21H21B3N6O2 — CID 174066440

IUPAC—
SMILES[B]C([B])([B])Oc1nc(NC2CCC(C)(O)CC2)nc2[nH]cc(-c3ccn4nccc4c3)c12
InChIInChI=1S/C21H21B3N6O2/c1-20(31)6-2-13(3-7-20)27-19-28-17-16(18(29-19)32-21(22,23)24)15(11-25-17)12-5-9-30-14(10-12)4-8-26-30/h4-5,8-11,13,31H,2-3,6-7H2,1H3,(H2,25,27,28,29)
InChIKeyFXOIGQCWUKKSNX-UHFFFAOYSA-N
MW421.88 g/mol
LogP1.87
Rot. Bonds5

About CID 174066440

CID 174066440 (PubChem CID 174066440) has the molecular formula C21H21B3N6O2 and a molecular weight of 421.88 g/mol.

Molecular Properties

Compound NameCID 174066440
PubChem CID174066440
Molecular FormulaC21H21B3N6O2
Molecular Weight421.88 g/mol
Exact Mass422.20
IUPAC Name—
SMILES[B]C([B])([B])Oc1nc(NC2CCC(C)(O)CC2)nc2[nH]cc(-c3ccn4nccc4c3)c12
InChIInChI=1S/C21H21B3N6O2/c1-20(31)6-2-13(3-7-20)27-19-28-17-16(18(29-19)32-21(22,23)24)15(11-25-17)12-5-9-30-14(10-12)4-8-26-30/h4-5,8-11,13,31H,2-3,6-7H2,1H3,(H2,25,27,28,29)
InChIKeyFXOIGQCWUKKSNX-UHFFFAOYSA-N
XLogP1.87
TPSA100.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 51.87
H-Bond Donors ≤ 53
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 174066440?
The IUPAC name of CID 174066440 (CID 174066440) is not available.
What is the SMILES notation for CID 174066440?
The canonical SMILES for CID 174066440 is [B]C([B])([B])Oc1nc(NC2CCC(C)(O)CC2)nc2[nH]cc(-c3ccn4nccc4c3)c12.
What is the InChIKey of CID 174066440?
The InChIKey is FXOIGQCWUKKSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21B3N6O2/c1-20(31)6-2-13(3-7-20)27-19-28-17-16(18(29-19)32-21(22,23)24)15(11-25-17)12-5-9-30-14(10-12)4-8-26-30/h4-5,8-11,13,31H,2-3,6-7H2,1H3,(H2,25,27,28,29).
What are the key properties of CID 174066440?
CID 174066440 has a molecular weight of 421.88 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174066440 is sourced from PubChem (CID 174066440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).