CID 159209061

C19H20BN3O3 — CID 159209061

IUPAC—
SMILES[B][C@H](CC)C(=O)Nc1cnc(Oc2ccc(C)c3c2C2(CC2)CO3)nc1
InChIInChI=1S/C19H20BN3O3/c1-3-13(20)17(24)23-12-8-21-18(22-9-12)26-14-5-4-11(2)16-15(14)19(6-7-19)10-25-16/h4-5,8-9,13H,3,6-7,10H2,1-2H3,(H,23,24)/t13-/m1/s1
InChIKeyCXYUOQHOGUVAFG-CYBMUJFWSA-N
MW349.20 g/mol
LogP3.31
Rot. Bonds5

About CID 159209061

CID 159209061 (PubChem CID 159209061) has the molecular formula C19H20BN3O3 and a molecular weight of 349.20 g/mol.

Molecular Properties

Compound NameCID 159209061
PubChem CID159209061
Molecular FormulaC19H20BN3O3
Molecular Weight349.20 g/mol
Exact Mass349.16
IUPAC Name—
SMILES[B][C@H](CC)C(=O)Nc1cnc(Oc2ccc(C)c3c2C2(CC2)CO3)nc1
InChIInChI=1S/C19H20BN3O3/c1-3-13(20)17(24)23-12-8-21-18(22-9-12)26-14-5-4-11(2)16-15(14)19(6-7-19)10-25-16/h4-5,8-9,13H,3,6-7,10H2,1-2H3,(H,23,24)/t13-/m1/s1
InChIKeyCXYUOQHOGUVAFG-CYBMUJFWSA-N
XLogP3.31
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 159209061?
The IUPAC name of CID 159209061 (CID 159209061) is not available.
What is the SMILES notation for CID 159209061?
The canonical SMILES for CID 159209061 is [B][C@H](CC)C(=O)Nc1cnc(Oc2ccc(C)c3c2C2(CC2)CO3)nc1.
What is the InChIKey of CID 159209061?
The InChIKey is CXYUOQHOGUVAFG-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20BN3O3/c1-3-13(20)17(24)23-12-8-21-18(22-9-12)26-14-5-4-11(2)16-15(14)19(6-7-19)10-25-16/h4-5,8-9,13H,3,6-7,10H2,1-2H3,(H,23,24)/t13-/m1/s1.
What are the key properties of CID 159209061?
CID 159209061 has a molecular weight of 349.20 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159209061 is sourced from PubChem (CID 159209061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).