methyl 3-[6-oxo-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanoate

C23H27BN2O5 — CID 69218878

IUPACmethyl 3-[6-oxo-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanoate
SMILESCOC(=O)CCc1ccc2c(c1)NC(=O)c1ccc(B3OC(C)(C)C(C)(C)O3)cc1N2
InChIInChI=1S/C23H27BN2O5/c1-22(2)23(3,4)31-24(30-22)15-8-9-16-18(13-15)25-17-10-6-14(7-11-20(27)29-5)12-19(17)26-21(16)28/h6,8-10,12-13,25H,7,11H2,1-5H3,(H,26,28)
InChIKeyRVJSAJVTXUUEDV-UHFFFAOYSA-N
MW422.29 g/mol
LogP3.40
Rot. Bonds4

About methyl 3-[6-oxo-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanoate

methyl 3-[6-oxo-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanoate (PubChem CID 69218878) has the molecular formula C23H27BN2O5 and a molecular weight of 422.29 g/mol. Its IUPAC name is methyl 3-[6-oxo-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[6-oxo-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanoate
PubChem CID69218878
Molecular FormulaC23H27BN2O5
Molecular Weight422.29 g/mol
Exact Mass422.20
IUPAC Namemethyl 3-[6-oxo-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanoate
SMILESCOC(=O)CCc1ccc2c(c1)NC(=O)c1ccc(B3OC(C)(C)C(C)(C)O3)cc1N2
InChIInChI=1S/C23H27BN2O5/c1-22(2)23(3,4)31-24(30-22)15-8-9-16-18(13-15)25-17-10-6-14(7-11-20(27)29-5)12-19(17)26-21(16)28/h6,8-10,12-13,25H,7,11H2,1-5H3,(H,26,28)
InChIKeyRVJSAJVTXUUEDV-UHFFFAOYSA-N
XLogP3.40
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[6-oxo-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanoate with MolForge

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Related Compounds

3-amino-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 69219240
3-(1-hydroxy-2-methylpropan-2-yl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 69217001
3-[2-(4-morpholin-4-ylphenoxy)ethyl]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 59003065
methyl 3-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 131483713
methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tri(propan-2-yl)silyloxyphenyl]propanoate
CID 175753270
methyl 2-[9-(2-fluoro-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate
CID 90721409
methyl 2-[9-(3-cyanophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate
CID 70701580
methyl 2-[9-[(2-methyl-4-pyridinyl)amino]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate
CID 91558706
methyl 2-[9-(4-cyano-3-methoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate
CID 10409482
methyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-yl]propanoate
CID 166099273
methyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoate
CID 22745227
[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]boronic acid;(2,5-dioxopyrrolidin-1-yl) 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 158081530

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-oxo-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanoate?
The IUPAC name of methyl 3-[6-oxo-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanoate (CID 69218878) is methyl 3-[6-oxo-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[6-oxo-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanoate?
The canonical SMILES for methyl 3-[6-oxo-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanoate is COC(=O)CCc1ccc2c(c1)NC(=O)c1ccc(B3OC(C)(C)C(C)(C)O3)cc1N2.
What is the InChIKey of methyl 3-[6-oxo-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanoate?
The InChIKey is RVJSAJVTXUUEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BN2O5/c1-22(2)23(3,4)31-24(30-22)15-8-9-16-18(13-15)25-17-10-6-14(7-11-20(27)29-5)12-19(17)26-21(16)28/h6,8-10,12-13,25H,7,11H2,1-5H3,(H,26,28).
What are the key properties of methyl 3-[6-oxo-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanoate?
methyl 3-[6-oxo-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanoate has a molecular weight of 422.29 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-oxo-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanoate is sourced from PubChem (CID 69218878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).