CID 90383768

C18H16BN3O3 — CID 90383768

IUPAC—
SMILES[B]c1cc(C(N)=O)c2[nH]c3ccc(C(=O)N4CCOCC4)cc3c2c1
InChIInChI=1S/C18H16BN3O3/c19-11-8-13-12-7-10(18(24)22-3-5-25-6-4-22)1-2-15(12)21-16(13)14(9-11)17(20)23/h1-2,7-9,21H,3-6H2,(H2,20,23)
InChIKeyQFSZZMDAJPWRRZ-UHFFFAOYSA-N
MW333.16 g/mol
LogP0.69
Rot. Bonds2

About CID 90383768

CID 90383768 (PubChem CID 90383768) has the molecular formula C18H16BN3O3 and a molecular weight of 333.16 g/mol.

Molecular Properties

Compound NameCID 90383768
PubChem CID90383768
Molecular FormulaC18H16BN3O3
Molecular Weight333.16 g/mol
Exact Mass333.13
IUPAC Name—
SMILES[B]c1cc(C(N)=O)c2[nH]c3ccc(C(=O)N4CCOCC4)cc3c2c1
InChIInChI=1S/C18H16BN3O3/c19-11-8-13-12-7-10(18(24)22-3-5-25-6-4-22)1-2-15(12)21-16(13)14(9-11)17(20)23/h1-2,7-9,21H,3-6H2,(H2,20,23)
InChIKeyQFSZZMDAJPWRRZ-UHFFFAOYSA-N
XLogP0.69
TPSA88.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 50.69
H-Bond Donors ≤ 52
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 90383768?
The IUPAC name of CID 90383768 (CID 90383768) is not available.
What is the SMILES notation for CID 90383768?
The canonical SMILES for CID 90383768 is [B]c1cc(C(N)=O)c2[nH]c3ccc(C(=O)N4CCOCC4)cc3c2c1.
What is the InChIKey of CID 90383768?
The InChIKey is QFSZZMDAJPWRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BN3O3/c19-11-8-13-12-7-10(18(24)22-3-5-25-6-4-22)1-2-15(12)21-16(13)14(9-11)17(20)23/h1-2,7-9,21H,3-6H2,(H2,20,23).
What are the key properties of CID 90383768?
CID 90383768 has a molecular weight of 333.16 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90383768 is sourced from PubChem (CID 90383768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).