CID 123785841

C19H19BClN4O — CID 123785841

IUPAC—
SMILESC=C[B]C(C)(C(=O)NCC)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C19H19BClN4O/c1-4-20-19(3,18(26)22-5-2)16-10-11-23-17-15(12-24-25(16)17)13-6-8-14(21)9-7-13/h4,6-12H,1,5H2,2-3H3,(H,22,26)
InChIKeyURYFJRIWNQMZFH-UHFFFAOYSA-N
MW365.65 g/mol
LogP3.25
Rot. Bonds6

About CID 123785841

CID 123785841 (PubChem CID 123785841) has the molecular formula C19H19BClN4O and a molecular weight of 365.65 g/mol.

Molecular Properties

Compound NameCID 123785841
PubChem CID123785841
Molecular FormulaC19H19BClN4O
Molecular Weight365.65 g/mol
Exact Mass365.13
IUPAC Name—
SMILESC=C[B]C(C)(C(=O)NCC)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C19H19BClN4O/c1-4-20-19(3,18(26)22-5-2)16-10-11-23-17-15(12-24-25(16)17)13-6-8-14(21)9-7-13/h4,6-12H,1,5H2,2-3H3,(H,22,26)
InChIKeyURYFJRIWNQMZFH-UHFFFAOYSA-N
XLogP3.25
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.65
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 123785841?
The IUPAC name of CID 123785841 (CID 123785841) is not available.
What is the SMILES notation for CID 123785841?
The canonical SMILES for CID 123785841 is C=C[B]C(C)(C(=O)NCC)c1ccnc2c(-c3ccc(Cl)cc3)cnn12.
What is the InChIKey of CID 123785841?
The InChIKey is URYFJRIWNQMZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BClN4O/c1-4-20-19(3,18(26)22-5-2)16-10-11-23-17-15(12-24-25(16)17)13-6-8-14(21)9-7-13/h4,6-12H,1,5H2,2-3H3,(H,22,26).
What are the key properties of CID 123785841?
CID 123785841 has a molecular weight of 365.65 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123785841 is sourced from PubChem (CID 123785841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).