CID 145499811

C17H20BN5O2 — CID 145499811

IUPAC—
SMILES[B]c1cnn2c(NCC3=CC=CN(O)C3)cc(C3CCOCC3)nc12
InChIInChI=1S/C17H20BN5O2/c18-14-10-20-23-16(19-9-12-2-1-5-22(24)11-12)8-15(21-17(14)23)13-3-6-25-7-4-13/h1-2,5,8,10,13,19,24H,3-4,6-7,9,11H2
InChIKeyHNIIEFIQWARXBR-UHFFFAOYSA-N
MW337.19 g/mol
LogP0.97
Rot. Bonds4

About CID 145499811

CID 145499811 (PubChem CID 145499811) has the molecular formula C17H20BN5O2 and a molecular weight of 337.19 g/mol.

Molecular Properties

Compound NameCID 145499811
PubChem CID145499811
Molecular FormulaC17H20BN5O2
Molecular Weight337.19 g/mol
Exact Mass337.17
IUPAC Name—
SMILES[B]c1cnn2c(NCC3=CC=CN(O)C3)cc(C3CCOCC3)nc12
InChIInChI=1S/C17H20BN5O2/c18-14-10-20-23-16(19-9-12-2-1-5-22(24)11-12)8-15(21-17(14)23)13-3-6-25-7-4-13/h1-2,5,8,10,13,19,24H,3-4,6-7,9,11H2
InChIKeyHNIIEFIQWARXBR-UHFFFAOYSA-N
XLogP0.97
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.19
LogP ≤ 50.97
H-Bond Donors ≤ 52
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 145499811?
The IUPAC name of CID 145499811 (CID 145499811) is not available.
What is the SMILES notation for CID 145499811?
The canonical SMILES for CID 145499811 is [B]c1cnn2c(NCC3=CC=CN(O)C3)cc(C3CCOCC3)nc12.
What is the InChIKey of CID 145499811?
The InChIKey is HNIIEFIQWARXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BN5O2/c18-14-10-20-23-16(19-9-12-2-1-5-22(24)11-12)8-15(21-17(14)23)13-3-6-25-7-4-13/h1-2,5,8,10,13,19,24H,3-4,6-7,9,11H2.
What are the key properties of CID 145499811?
CID 145499811 has a molecular weight of 337.19 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145499811 is sourced from PubChem (CID 145499811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).