CID 153471862

C18H17BClN4O3 — CID 153471862

IUPAC—
SMILESCC1(COCCO)CN([B]C=O)c2c(C#N)cc(-c3ccnc(Cl)n3)cc21
InChIInChI=1S/C18H17BClN4O3/c1-18(10-27-5-4-25)9-24(19-11-26)16-13(8-21)6-12(7-14(16)18)15-2-3-22-17(20)23-15/h2-3,6-7,11,25H,4-5,9-10H2,1H3
InChIKeyOTWDYDUJRTVEEW-UHFFFAOYSA-N
MW383.62 g/mol
LogP1.56
Rot. Bonds7

About CID 153471862

CID 153471862 (PubChem CID 153471862) has the molecular formula C18H17BClN4O3 and a molecular weight of 383.62 g/mol.

Molecular Properties

Compound NameCID 153471862
PubChem CID153471862
Molecular FormulaC18H17BClN4O3
Molecular Weight383.62 g/mol
Exact Mass383.11
IUPAC Name—
SMILESCC1(COCCO)CN([B]C=O)c2c(C#N)cc(-c3ccnc(Cl)n3)cc21
InChIInChI=1S/C18H17BClN4O3/c1-18(10-27-5-4-25)9-24(19-11-26)16-13(8-21)6-12(7-14(16)18)15-2-3-22-17(20)23-15/h2-3,6-7,11,25H,4-5,9-10H2,1H3
InChIKeyOTWDYDUJRTVEEW-UHFFFAOYSA-N
XLogP1.56
TPSA99.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.62
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 153471862?
The IUPAC name of CID 153471862 (CID 153471862) is not available.
What is the SMILES notation for CID 153471862?
The canonical SMILES for CID 153471862 is CC1(COCCO)CN([B]C=O)c2c(C#N)cc(-c3ccnc(Cl)n3)cc21.
What is the InChIKey of CID 153471862?
The InChIKey is OTWDYDUJRTVEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BClN4O3/c1-18(10-27-5-4-25)9-24(19-11-26)16-13(8-21)6-12(7-14(16)18)15-2-3-22-17(20)23-15/h2-3,6-7,11,25H,4-5,9-10H2,1H3.
What are the key properties of CID 153471862?
CID 153471862 has a molecular weight of 383.62 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153471862 is sourced from PubChem (CID 153471862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).