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

C23H21N3O4 — CID 10476278

IUPACmethyl 2-[9-(2-methoxy-5-methyl-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)c1ccc(-c3cc(OC)ncc3C)cc1N2
InChIInChI=1S/C23H21N3O4/c1-13-12-24-21(29-2)11-17(13)15-5-6-16-19(10-15)25-18-7-4-14(9-22(27)30-3)8-20(18)26-23(16)28/h4-8,10-12,25H,9H2,1-3H3,(H,26,28)
InChIKeyGCKWSCXVGBMYDQ-UHFFFAOYSA-N
MW403.44 g/mol
LogP4.09
Rot. Bonds4

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

methyl 2-[9-(2-methoxy-5-methyl-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate (PubChem CID 10476278) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is methyl 2-[9-(2-methoxy-5-methyl-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[9-(2-methoxy-5-methyl-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate
PubChem CID10476278
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Namemethyl 2-[9-(2-methoxy-5-methyl-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)c1ccc(-c3cc(OC)ncc3C)cc1N2
InChIInChI=1S/C23H21N3O4/c1-13-12-24-21(29-2)11-17(13)15-5-6-16-19(10-15)25-18-7-4-14(9-22(27)30-3)8-20(18)26-23(16)28/h4-8,10-12,25H,9H2,1-3H3,(H,26,28)
InChIKeyGCKWSCXVGBMYDQ-UHFFFAOYSA-N
XLogP4.09
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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

Launch Full Analysis

Related Compounds

methyl 2-[9-(2-fluoro-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate
CID 90721409
methyl 2-[9-(4-cyano-3-methoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate
CID 10409482
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-(3-cyanophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate
CID 70701580
2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 69218894
4-(4-chlorophenyl)-2-methoxy-5-methylpyridine
CID 126625290
methyl 2-[4-(2,4,6-trimethylphenyl)phenyl]acetate
CID 143366295
2-[2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]quinolin-6-yl]acetamide
CID 69230501
N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 69216381
5-(6-methoxy-4-methyl-3-pyridinyl)-1,3-dihydroindol-2-one
CID 58200547
3-amino-9-(4-chloro-3-methoxyphenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 69217022
1-(bromomethyl)-4-methylbenzene;methyl 2-(4-methylphenyl)acetate
CID 158061256

Frequently Asked Questions

What is the IUPAC name of methyl 2-[9-(2-methoxy-5-methyl-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate?
The IUPAC name of methyl 2-[9-(2-methoxy-5-methyl-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate (CID 10476278) is methyl 2-[9-(2-methoxy-5-methyl-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate.
What is the SMILES notation for methyl 2-[9-(2-methoxy-5-methyl-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate?
The canonical SMILES for methyl 2-[9-(2-methoxy-5-methyl-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate is COC(=O)Cc1ccc2c(c1)NC(=O)c1ccc(-c3cc(OC)ncc3C)cc1N2.
What is the InChIKey of methyl 2-[9-(2-methoxy-5-methyl-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate?
The InChIKey is GCKWSCXVGBMYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-13-12-24-21(29-2)11-17(13)15-5-6-16-19(10-15)25-18-7-4-14(9-22(27)30-3)8-20(18)26-23(16)28/h4-8,10-12,25H,9H2,1-3H3,(H,26,28).
What are the key properties of methyl 2-[9-(2-methoxy-5-methyl-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate?
methyl 2-[9-(2-methoxy-5-methyl-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate has a molecular weight of 403.44 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[9-(2-methoxy-5-methyl-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate is sourced from PubChem (CID 10476278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).