CID 58498954

C20H23BN2O2 — CID 58498954

IUPAC—
SMILES[B]c1ccc(C2=CN=C([C@@H]3C[C@H]4C[C@H]4N3C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C20H23BN2O2/c1-20(2,3)25-19(24)23-17-9-13(17)10-18(23)16-8-14(11-22-16)12-4-6-15(21)7-5-12/h4-7,11,13,17-18H,8-10H2,1-3H3/t13-,17-,18+/m1/s1
InChIKeyMXWHFCCSUVGUKI-XWIAVFTESA-N
MW334.23 g/mol
LogP3.06
Rot. Bonds2

About CID 58498954

CID 58498954 (PubChem CID 58498954) has the molecular formula C20H23BN2O2 and a molecular weight of 334.23 g/mol.

Molecular Properties

Compound NameCID 58498954
PubChem CID58498954
Molecular FormulaC20H23BN2O2
Molecular Weight334.23 g/mol
Exact Mass334.19
IUPAC Name—
SMILES[B]c1ccc(C2=CN=C([C@@H]3C[C@H]4C[C@H]4N3C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C20H23BN2O2/c1-20(2,3)25-19(24)23-17-9-13(17)10-18(23)16-8-14(11-22-16)12-4-6-15(21)7-5-12/h4-7,11,13,17-18H,8-10H2,1-3H3/t13-,17-,18+/m1/s1
InChIKeyMXWHFCCSUVGUKI-XWIAVFTESA-N
XLogP3.06
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.23
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 58498954?
The IUPAC name of CID 58498954 (CID 58498954) is not available.
What is the SMILES notation for CID 58498954?
The canonical SMILES for CID 58498954 is [B]c1ccc(C2=CN=C([C@@H]3C[C@H]4C[C@H]4N3C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of CID 58498954?
The InChIKey is MXWHFCCSUVGUKI-XWIAVFTESA-N. The full InChI is InChI=1S/C20H23BN2O2/c1-20(2,3)25-19(24)23-17-9-13(17)10-18(23)16-8-14(11-22-16)12-4-6-15(21)7-5-12/h4-7,11,13,17-18H,8-10H2,1-3H3/t13-,17-,18+/m1/s1.
What are the key properties of CID 58498954?
CID 58498954 has a molecular weight of 334.23 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58498954 is sourced from PubChem (CID 58498954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).