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

C21H18N4O3 — CID 45270361

IUPACmethyl 2-[6-oxo-9-(pyridin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)c1ccc(Nc3ccncc3)cc1N2
InChIInChI=1S/C21H18N4O3/c1-28-20(26)11-13-2-5-17-19(10-13)25-21(27)16-4-3-15(12-18(16)24-17)23-14-6-8-22-9-7-14/h2-10,12,24H,11H2,1H3,(H,22,23)(H,25,27)
InChIKeyUHXSMHRHMWNZNO-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.85
Rot. Bonds4

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

methyl 2-[6-oxo-9-(pyridin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate (PubChem CID 45270361) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is methyl 2-[6-oxo-9-(pyridin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-oxo-9-(pyridin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate
PubChem CID45270361
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Namemethyl 2-[6-oxo-9-(pyridin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)c1ccc(Nc3ccncc3)cc1N2
InChIInChI=1S/C21H18N4O3/c1-28-20(26)11-13-2-5-17-19(10-13)25-21(27)16-4-3-15(12-18(16)24-17)23-14-6-8-22-9-7-14/h2-10,12,24H,11H2,1H3,(H,22,23)(H,25,27)
InChIKeyUHXSMHRHMWNZNO-UHFFFAOYSA-N
XLogP3.85
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

Methyl 4-(4-methylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate
CID 1872663
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
Methyl 2-(9-isoquinolin-5-yl-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)acetate
CID 45271175
Ethyl 4-(4-acetylpiperazin-1-yl)-3-[(pyridin-3-ylcarbonyl)amino]benzoate
CID 3163313
6-oxo-N-pyridin-4-yl-5,11-dihydrobenzo[b][1,4]benzodiazepine-9-carboxamide
CID 44480209
Methyl 4-(4-acetylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate
CID 3162283
Methyl 3-[4-[4-amino-3-(pyridine-3-carbonylamino)phenyl]phenyl]propanoate
CID 44454177
11-oxo-N-(3-pyridinylmethyl)-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepine-8-carboxamide
CID 4119171
3-[4-[4-Amino-3-(pyridine-3-carbonylamino)phenyl]phenyl]propanoic acid
CID 44454199
Methyl 4-amino-3-(pyridine-3-carbonylamino)benzoate
CID 44454350
2-[9-(2-Methoxy-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetic acid
CID 70701583

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-oxo-9-(pyridin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate?
The IUPAC name of methyl 2-[6-oxo-9-(pyridin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate (CID 45270361) is methyl 2-[6-oxo-9-(pyridin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-oxo-9-(pyridin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate?
The canonical SMILES for methyl 2-[6-oxo-9-(pyridin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate is COC(=O)Cc1ccc2c(c1)NC(=O)c1ccc(Nc3ccncc3)cc1N2.
What is the InChIKey of methyl 2-[6-oxo-9-(pyridin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate?
The InChIKey is UHXSMHRHMWNZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-28-20(26)11-13-2-5-17-19(10-13)25-21(27)16-4-3-15(12-18(16)24-17)23-14-6-8-22-9-7-14/h2-10,12,24H,11H2,1H3,(H,22,23)(H,25,27).
What are the key properties of methyl 2-[6-oxo-9-(pyridin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate?
methyl 2-[6-oxo-9-(pyridin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate has a molecular weight of 374.40 g/mol, XLogP of 3.85, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-oxo-9-(pyridin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate is sourced from PubChem (CID 45270361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).