[3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-4-oxoquinazolin-6-yl]oxyboronic acid

C20H31BN4O4 — CID 176719431

IUPAC[3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-4-oxoquinazolin-6-yl]oxyboronic acid
SMILESCCCC(c1nc2ccc(OB(O)O)cc2c(=O)n1CC)N1CCCN(C)CC1
InChIInChI=1S/C20H31BN4O4/c1-4-7-18(24-11-6-10-23(3)12-13-24)19-22-17-9-8-15(29-21(27)28)14-16(17)20(26)25(19)5-2/h8-9,14,18,27-28H,4-7,10-13H2,1-3H3
InChIKeyKTLOZAYLDCJENV-UHFFFAOYSA-N
MW402.30 g/mol
LogP1.24
Rot. Bonds7

About [3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-4-oxoquinazolin-6-yl]oxyboronic acid

[3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-4-oxoquinazolin-6-yl]oxyboronic acid (PubChem CID 176719431) has the molecular formula C20H31BN4O4 and a molecular weight of 402.30 g/mol. Its IUPAC name is [3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-4-oxoquinazolin-6-yl]oxyboronic acid.

Molecular Properties

Compound Name[3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-4-oxoquinazolin-6-yl]oxyboronic acid
PubChem CID176719431
Molecular FormulaC20H31BN4O4
Molecular Weight402.30 g/mol
Exact Mass402.24
IUPAC Name[3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-4-oxoquinazolin-6-yl]oxyboronic acid
SMILESCCCC(c1nc2ccc(OB(O)O)cc2c(=O)n1CC)N1CCCN(C)CC1
InChIInChI=1S/C20H31BN4O4/c1-4-7-18(24-11-6-10-23(3)12-13-24)19-22-17-9-8-15(29-21(27)28)14-16(17)20(26)25(19)5-2/h8-9,14,18,27-28H,4-7,10-13H2,1-3H3
InChIKeyKTLOZAYLDCJENV-UHFFFAOYSA-N
XLogP1.24
TPSA91.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-4-oxoquinazolin-6-yl]boronic acid
CID 156721359
3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-6-(trifluoromethyl)quinazolin-4-one
CID 166046807
3-ethyl-6,7-dimethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]quinazolin-4-one
CID 166046837
6-fluoro-3-methyl-2-[(1R)-1-(4-methyl-1,4-diazepan-1-yl)butyl]quinazolin-4-one
CID 156721306
6-bromo-3-ethyl-2-[(1S)-1-(4-methyl-1,4-diazepan-1-yl)butyl]imidazo[4,5-b]pyridine
CID 146328263
5-bromo-1-ethyl-6-fluoro-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]benzimidazole
CID 146659812
6-bromo-3-ethyl-2-[1-[4-(methylamino)piperidin-1-yl]butyl]quinazolin-4-one
CID 164617808
6-bromo-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-3-propylimidazo[4,5-b]pyridine
CID 146328275
3-ethyl-6-methyl-2-[(1S)-1-[(3S)-3-methyl-1,4-diazepan-1-yl]butyl]quinazolin-4-one
CID 166046834
3-ethyl-8-fluoro-6-methoxy-2-[(1R)-1-piperidin-1-ylbutyl]quinazolin-4-one
CID 163544982
6-bromo-3-ethyl-2-[1-(3-methylpiperazin-1-yl)butyl]quinazolin-4-one
CID 156783667
6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-(hydroxymethyl)piperazin-1-yl]butyl]quinazolin-4-one
CID 156783741

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-4-oxoquinazolin-6-yl]oxyboronic acid?
The IUPAC name of [3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-4-oxoquinazolin-6-yl]oxyboronic acid (CID 176719431) is [3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-4-oxoquinazolin-6-yl]oxyboronic acid.
What is the SMILES notation for [3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-4-oxoquinazolin-6-yl]oxyboronic acid?
The canonical SMILES for [3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-4-oxoquinazolin-6-yl]oxyboronic acid is CCCC(c1nc2ccc(OB(O)O)cc2c(=O)n1CC)N1CCCN(C)CC1.
What is the InChIKey of [3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-4-oxoquinazolin-6-yl]oxyboronic acid?
The InChIKey is KTLOZAYLDCJENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BN4O4/c1-4-7-18(24-11-6-10-23(3)12-13-24)19-22-17-9-8-15(29-21(27)28)14-16(17)20(26)25(19)5-2/h8-9,14,18,27-28H,4-7,10-13H2,1-3H3.
What are the key properties of [3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-4-oxoquinazolin-6-yl]oxyboronic acid?
[3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-4-oxoquinazolin-6-yl]oxyboronic acid has a molecular weight of 402.30 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-4-oxoquinazolin-6-yl]oxyboronic acid is sourced from PubChem (CID 176719431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).