1-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phthalazin-6-yl]-1,3-diazinane-2,4-dione

C18H21BN4O4 — CID 176508840

IUPAC1-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phthalazin-6-yl]-1,3-diazinane-2,4-dione
SMILESCC1(C)OB(c2cc(N3CCC(=O)NC3=O)cc3cnncc23)OC1(C)C
InChIInChI=1S/C18H21BN4O4/c1-17(2)18(3,4)27-19(26-17)14-8-12(7-11-9-20-21-10-13(11)14)23-6-5-15(24)22-16(23)25/h7-10H,5-6H2,1-4H3,(H,22,24,25)
InChIKeyAZAPARMGVZNXMF-UHFFFAOYSA-N
MW368.20 g/mol
LogP1.38
Rot. Bonds2

About 1-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phthalazin-6-yl]-1,3-diazinane-2,4-dione

1-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phthalazin-6-yl]-1,3-diazinane-2,4-dione (PubChem CID 176508840) has the molecular formula C18H21BN4O4 and a molecular weight of 368.20 g/mol. Its IUPAC name is 1-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phthalazin-6-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phthalazin-6-yl]-1,3-diazinane-2,4-dione
PubChem CID176508840
Molecular FormulaC18H21BN4O4
Molecular Weight368.20 g/mol
Exact Mass368.17
IUPAC Name1-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phthalazin-6-yl]-1,3-diazinane-2,4-dione
SMILESCC1(C)OB(c2cc(N3CCC(=O)NC3=O)cc3cnncc23)OC1(C)C
InChIInChI=1S/C18H21BN4O4/c1-17(2)18(3,4)27-19(26-17)14-8-12(7-11-9-20-21-10-13(11)14)23-6-5-15(24)22-16(23)25/h7-10H,5-6H2,1-4H3,(H,22,24,25)
InChIKeyAZAPARMGVZNXMF-UHFFFAOYSA-N
XLogP1.38
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.20
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phthalazin-6-yl]-1,3-diazinane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phthalazin-6-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phthalazin-6-yl]-1,3-diazinane-2,4-dione (CID 176508840) is 1-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phthalazin-6-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phthalazin-6-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phthalazin-6-yl]-1,3-diazinane-2,4-dione is CC1(C)OB(c2cc(N3CCC(=O)NC3=O)cc3cnncc23)OC1(C)C.
What is the InChIKey of 1-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phthalazin-6-yl]-1,3-diazinane-2,4-dione?
The InChIKey is AZAPARMGVZNXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BN4O4/c1-17(2)18(3,4)27-19(26-17)14-8-12(7-11-9-20-21-10-13(11)14)23-6-5-15(24)22-16(23)25/h7-10H,5-6H2,1-4H3,(H,22,24,25).
What are the key properties of 1-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phthalazin-6-yl]-1,3-diazinane-2,4-dione?
1-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phthalazin-6-yl]-1,3-diazinane-2,4-dione has a molecular weight of 368.20 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phthalazin-6-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 176508840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).