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

C21H17N3O4 — CID 70701583

IUPAC2-[9-(2-methoxy-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetic acid
SMILESCOc1cc(-c2ccc3c(c2)Nc2ccc(CC(=O)O)cc2NC3=O)ccn1
InChIInChI=1S/C21H17N3O4/c1-28-19-11-14(6-7-22-19)13-3-4-15-17(10-13)23-16-5-2-12(9-20(25)26)8-18(16)24-21(15)27/h2-8,10-11,23H,9H2,1H3,(H,24,27)(H,25,26)
InChIKeyABTQLIAYTOLTSM-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.69
Rot. Bonds4

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

2-[9-(2-methoxy-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetic acid (PubChem CID 70701583) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is 2-[9-(2-methoxy-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[9-(2-methoxy-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetic acid
PubChem CID70701583
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name2-[9-(2-methoxy-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetic acid
SMILESCOc1cc(-c2ccc3c(c2)Nc2ccc(CC(=O)O)cc2NC3=O)ccn1
InChIInChI=1S/C21H17N3O4/c1-28-19-11-14(6-7-22-19)13-3-4-15-17(10-13)23-16-5-2-12(9-20(25)26)8-18(16)24-21(15)27/h2-8,10-11,23H,9H2,1H3,(H,24,27)(H,25,26)
InChIKeyABTQLIAYTOLTSM-UHFFFAOYSA-N
XLogP3.69
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

Methyl [11-Oxo-3-(Pyridin-4-Ylamino)-10,11-Dihydro-5h-Dibenzo[b,E][1,4]diazepin-8-Yl]acetate
CID 45270361
2-[(2-aminoethyl)amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(pyridin-4-yl)benzamide
CID 134823957
Methyl 2-[9-(2-methoxy-5-methyl-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate
CID 10476278
8-(1-Hydroxy-1-methylethyl)-3-(pyridin-4-ylamino)-5,10-dihydro-11h-dibenzo[b,e][1,4]diazepin-11-one
CID 45266972
9-(4-Amino-3-methoxyphenyl)-1-(pyridin-4-ylmethoxy)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 44427510
N-[2-amino-5-(furan-3-yl)phenyl]pyridine-3-carboxamide
CID 44454412
2-Methyl-6-[(2-phenoxypyridine-3-carbonyl)amino]benzoic acid
CID 2812516
4-[[(3R)-8-methoxy-2,5-dioxo-3-(pyridin-3-ylmethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]methyl]benzoic acid
CID 132213694
5-Cyclopropyl-2-(6-methoxy-5-phenylpyridin-3-ylamino)benzoic acid
CID 25186449
Benzyl 4-[4-amino-3-(pyridine-3-carbonylamino)phenyl]benzoate
CID 44454201
9-[2-(3-Hydroxypropoxy)-4-pyridinyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 45268690
1-Methoxy-9-(pyridin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 49830552

Frequently Asked Questions

What is the IUPAC name of 2-[9-(2-methoxy-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetic acid?
The IUPAC name of 2-[9-(2-methoxy-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetic acid (CID 70701583) is 2-[9-(2-methoxy-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[9-(2-methoxy-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetic acid?
The canonical SMILES for 2-[9-(2-methoxy-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetic acid is COc1cc(-c2ccc3c(c2)Nc2ccc(CC(=O)O)cc2NC3=O)ccn1.
What is the InChIKey of 2-[9-(2-methoxy-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetic acid?
The InChIKey is ABTQLIAYTOLTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-28-19-11-14(6-7-22-19)13-3-4-15-17(10-13)23-16-5-2-12(9-20(25)26)8-18(16)24-21(15)27/h2-8,10-11,23H,9H2,1H3,(H,24,27)(H,25,26).
What are the key properties of 2-[9-(2-methoxy-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetic acid?
2-[9-(2-methoxy-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetic acid has a molecular weight of 375.38 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(2-methoxy-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetic acid is sourced from PubChem (CID 70701583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).