methyl 2-[9-(2-fluoro-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate

C21H16FN3O3 — CID 90721409

IUPACmethyl 2-[9-(2-fluoro-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)c1ccc(-c3ccnc(F)c3)cc1N2
InChIInChI=1S/C21H16FN3O3/c1-28-20(26)9-12-2-5-16-18(8-12)25-21(27)15-4-3-13(10-17(15)24-16)14-6-7-23-19(22)11-14/h2-8,10-11,24H,9H2,1H3,(H,25,27)
InChIKeyMLOZTUWYZQENTN-UHFFFAOYSA-N
MW377.38 g/mol
LogP3.91
Rot. Bonds3

About methyl 2-[9-(2-fluoro-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate

methyl 2-[9-(2-fluoro-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate (PubChem CID 90721409) has the molecular formula C21H16FN3O3 and a molecular weight of 377.38 g/mol. Its IUPAC name is methyl 2-[9-(2-fluoro-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[9-(2-fluoro-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate
PubChem CID90721409
Molecular FormulaC21H16FN3O3
Molecular Weight377.38 g/mol
Exact Mass377.12
IUPAC Namemethyl 2-[9-(2-fluoro-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)c1ccc(-c3ccnc(F)c3)cc1N2
InChIInChI=1S/C21H16FN3O3/c1-28-20(26)9-12-2-5-16-18(8-12)25-21(27)15-4-3-13(10-17(15)24-16)14-6-7-23-19(22)11-14/h2-8,10-11,24H,9H2,1H3,(H,25,27)
InChIKeyMLOZTUWYZQENTN-UHFFFAOYSA-N
XLogP3.91
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[9-(2-fluoro-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate?
The IUPAC name of methyl 2-[9-(2-fluoro-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate (CID 90721409) is methyl 2-[9-(2-fluoro-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate.
What is the SMILES notation for methyl 2-[9-(2-fluoro-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate?
The canonical SMILES for methyl 2-[9-(2-fluoro-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate is COC(=O)Cc1ccc2c(c1)NC(=O)c1ccc(-c3ccnc(F)c3)cc1N2.
What is the InChIKey of methyl 2-[9-(2-fluoro-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate?
The InChIKey is MLOZTUWYZQENTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O3/c1-28-20(26)9-12-2-5-16-18(8-12)25-21(27)15-4-3-13(10-17(15)24-16)14-6-7-23-19(22)11-14/h2-8,10-11,24H,9H2,1H3,(H,25,27).
What are the key properties of methyl 2-[9-(2-fluoro-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate?
methyl 2-[9-(2-fluoro-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate has a molecular weight of 377.38 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[9-(2-fluoro-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate is sourced from PubChem (CID 90721409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).