carbon dioxide;ethyl 4-(11-cyclopropylbenzo[b][1,4]benzodiazepin-6-yl)benzoate;(4-ethylphenyl)boronic acid

C34H33BN2O6 — CID 123649487

IUPACcarbon dioxide;ethyl 4-(11-cyclopropylbenzo[b][1,4]benzodiazepin-6-yl)benzoate;(4-ethylphenyl)boronic acid
SMILESCCOC(=O)c1ccc(C2=Nc3ccccc3N(C3CC3)c3ccccc32)cc1.CCc1ccc(B(O)O)cc1.O=C=O
InChIInChI=1S/C25H22N2O2.C8H11BO2.CO2/c1-2-29-25(28)18-13-11-17(12-14-18)24-20-7-3-5-9-22(20)27(19-15-16-19)23-10-6-4-8-21(23)26-24;1-2-7-3-5-8(6-4-7)9(10)11;2-1-3/h3-14,19H,2,15-16H2,1H3;3-6,10-11H,2H2,1H3;
InChIKeyKDDKAWFMAKMWSB-UHFFFAOYSA-N
MW576.46 g/mol
LogP4.99
Rot. Bonds6

About carbon dioxide;ethyl 4-(11-cyclopropylbenzo[b][1,4]benzodiazepin-6-yl)benzoate;(4-ethylphenyl)boronic acid

carbon dioxide;ethyl 4-(11-cyclopropylbenzo[b][1,4]benzodiazepin-6-yl)benzoate;(4-ethylphenyl)boronic acid (PubChem CID 123649487) has the molecular formula C34H33BN2O6 and a molecular weight of 576.46 g/mol. Its IUPAC name is carbon dioxide;ethyl 4-(11-cyclopropylbenzo[b][1,4]benzodiazepin-6-yl)benzoate;(4-ethylphenyl)boronic acid.

Molecular Properties

Compound Namecarbon dioxide;ethyl 4-(11-cyclopropylbenzo[b][1,4]benzodiazepin-6-yl)benzoate;(4-ethylphenyl)boronic acid
PubChem CID123649487
Molecular FormulaC34H33BN2O6
Molecular Weight576.46 g/mol
Exact Mass576.24
IUPAC Namecarbon dioxide;ethyl 4-(11-cyclopropylbenzo[b][1,4]benzodiazepin-6-yl)benzoate;(4-ethylphenyl)boronic acid
SMILESCCOC(=O)c1ccc(C2=Nc3ccccc3N(C3CC3)c3ccccc32)cc1.CCc1ccc(B(O)O)cc1.O=C=O
InChIInChI=1S/C25H22N2O2.C8H11BO2.CO2/c1-2-29-25(28)18-13-11-17(12-14-18)24-20-7-3-5-9-22(20)27(19-15-16-19)23-10-6-4-8-21(23)26-24;1-2-7-3-5-8(6-4-7)9(10)11;2-1-3/h3-14,19H,2,15-16H2,1H3;3-6,10-11H,2H2,1H3;
InChIKeyKDDKAWFMAKMWSB-UHFFFAOYSA-N
XLogP4.99
TPSA116.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.46
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

carbon dioxide;2-chlorobenzoyl chloride;6-chloro-11-cyclopropylbenzo[b][1,4]benzodiazepine;1-(2-chlorophenyl)-2-[2-(cyclopropylamino)phenyl]ethanone;cyclopropanamine;2-N-cyclopropylbenzene-1,2-diamine;11-cyclopropyl-5H-benzo[b][1,4]benzodiazepin-6-one;4-(11-cyclopropylbenzo[b][1,4]benzodiazepin-6-yl)-N-hydroxybenzamide;4-(11-cyclopropylbenzo[b][1,4]benzodiazepin-6-yl)-N-hydroxy-N-methylbenzamide;N-cyclopropyl-2-nitroaniline;N,N-dimethylaniline;ethyl 4-(11-cyclopropylbenzo[b][1,4]benzodiazepin-6-yl)benzoate;(4-ethylphenyl)boronic acid;1-fluoro-2-nitrobenzene
CID 160981248
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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;ethyl 4-(11-cyclopropylbenzo[b][1,4]benzodiazepin-6-yl)benzoate;(4-ethylphenyl)boronic acid?
The IUPAC name of carbon dioxide;ethyl 4-(11-cyclopropylbenzo[b][1,4]benzodiazepin-6-yl)benzoate;(4-ethylphenyl)boronic acid (CID 123649487) is carbon dioxide;ethyl 4-(11-cyclopropylbenzo[b][1,4]benzodiazepin-6-yl)benzoate;(4-ethylphenyl)boronic acid.
What is the SMILES notation for carbon dioxide;ethyl 4-(11-cyclopropylbenzo[b][1,4]benzodiazepin-6-yl)benzoate;(4-ethylphenyl)boronic acid?
The canonical SMILES for carbon dioxide;ethyl 4-(11-cyclopropylbenzo[b][1,4]benzodiazepin-6-yl)benzoate;(4-ethylphenyl)boronic acid is CCOC(=O)c1ccc(C2=Nc3ccccc3N(C3CC3)c3ccccc32)cc1.CCc1ccc(B(O)O)cc1.O=C=O.
What is the InChIKey of carbon dioxide;ethyl 4-(11-cyclopropylbenzo[b][1,4]benzodiazepin-6-yl)benzoate;(4-ethylphenyl)boronic acid?
The InChIKey is KDDKAWFMAKMWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2.C8H11BO2.CO2/c1-2-29-25(28)18-13-11-17(12-14-18)24-20-7-3-5-9-22(20)27(19-15-16-19)23-10-6-4-8-21(23)26-24;1-2-7-3-5-8(6-4-7)9(10)11;2-1-3/h3-14,19H,2,15-16H2,1H3;3-6,10-11H,2H2,1H3;.
What are the key properties of carbon dioxide;ethyl 4-(11-cyclopropylbenzo[b][1,4]benzodiazepin-6-yl)benzoate;(4-ethylphenyl)boronic acid?
carbon dioxide;ethyl 4-(11-cyclopropylbenzo[b][1,4]benzodiazepin-6-yl)benzoate;(4-ethylphenyl)boronic acid has a molecular weight of 576.46 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;ethyl 4-(11-cyclopropylbenzo[b][1,4]benzodiazepin-6-yl)benzoate;(4-ethylphenyl)boronic acid is sourced from PubChem (CID 123649487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).