CID 153427718

C23H24BN4O3 — CID 153427718

IUPAC—
SMILES[H]/N=C/O[B]c1cc(-c2ccc(-c3cncnc3)cc2CC(CC)C(=O)OCC)ccn1
InChIInChI=1S/C23H24BN4O3/c1-3-16(23(29)30-4-2)9-19-10-17(20-12-26-15-27-13-20)5-6-21(19)18-7-8-28-22(11-18)24-31-14-25/h5-8,10-16,25H,3-4,9H2,1-2H3/b25-14+
InChIKeySHAHQABFCJYHKJ-AFUMVMLFSA-N
MW415.28 g/mol
LogP3.21
Rot. Bonds10

About CID 153427718

CID 153427718 (PubChem CID 153427718) has the molecular formula C23H24BN4O3 and a molecular weight of 415.28 g/mol.

Molecular Properties

Compound NameCID 153427718
PubChem CID153427718
Molecular FormulaC23H24BN4O3
Molecular Weight415.28 g/mol
Exact Mass415.19
IUPAC Name—
SMILES[H]/N=C/O[B]c1cc(-c2ccc(-c3cncnc3)cc2CC(CC)C(=O)OCC)ccn1
InChIInChI=1S/C23H24BN4O3/c1-3-16(23(29)30-4-2)9-19-10-17(20-12-26-15-27-13-20)5-6-21(19)18-7-8-28-22(11-18)24-31-14-25/h5-8,10-16,25H,3-4,9H2,1-2H3/b25-14+
InChIKeySHAHQABFCJYHKJ-AFUMVMLFSA-N
XLogP3.21
TPSA98.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 153427718?
The IUPAC name of CID 153427718 (CID 153427718) is not available.
What is the SMILES notation for CID 153427718?
The canonical SMILES for CID 153427718 is [H]/N=C/O[B]c1cc(-c2ccc(-c3cncnc3)cc2CC(CC)C(=O)OCC)ccn1.
What is the InChIKey of CID 153427718?
The InChIKey is SHAHQABFCJYHKJ-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H24BN4O3/c1-3-16(23(29)30-4-2)9-19-10-17(20-12-26-15-27-13-20)5-6-21(19)18-7-8-28-22(11-18)24-31-14-25/h5-8,10-16,25H,3-4,9H2,1-2H3/b25-14+.
What are the key properties of CID 153427718?
CID 153427718 has a molecular weight of 415.28 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153427718 is sourced from PubChem (CID 153427718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).