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

C20H18N4O3 — CID 45271183

IUPACmethyl 2-[9-(3-methylimidazol-4-yl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)c1ccc(-c3cncn3C)cc1N2
InChIInChI=1S/C20H18N4O3/c1-24-11-21-10-18(24)13-4-5-14-16(9-13)22-15-6-3-12(8-19(25)27-2)7-17(15)23-20(14)26/h3-7,9-11,22H,8H2,1-2H3,(H,23,26)
InChIKeyVHPMIVHLGSAOKI-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.11
Rot. Bonds3

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

methyl 2-[9-(3-methylimidazol-4-yl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate (PubChem CID 45271183) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is methyl 2-[9-(3-methylimidazol-4-yl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[9-(3-methylimidazol-4-yl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate
PubChem CID45271183
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Namemethyl 2-[9-(3-methylimidazol-4-yl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)c1ccc(-c3cncn3C)cc1N2
InChIInChI=1S/C20H18N4O3/c1-24-11-21-10-18(24)13-4-5-14-16(9-13)22-15-6-3-12(8-19(25)27-2)7-17(15)23-20(14)26/h3-7,9-11,22H,8H2,1-2H3,(H,23,26)
InChIKeyVHPMIVHLGSAOKI-UHFFFAOYSA-N
XLogP3.11
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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Methyl 4-[[3-[(2-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate
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Methyl 4-[[3-[(4-methylphenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate
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CID 73346612
N-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-6-phenylpyridine-3-carboxamide
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N-[2-imidazol-1-yl-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-4-pyridin-2-ylbenzamide
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CID 118463637
3-(2-Amino-4-phenyl-imidazol-1-yl)-4-(carboxyamino)benzoic acid
CID 5271903
3-[2-Amino-4-(p-tolyl)imidazol-1-yl]-4-(carboxyamino)benzoic acid
CID 5271905
Ethyl 4-[[2-(3-methylimidazol-4-yl)acetyl]amino]-3-(propan-2-ylamino)benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[9-(3-methylimidazol-4-yl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate?
The IUPAC name of methyl 2-[9-(3-methylimidazol-4-yl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate (CID 45271183) is methyl 2-[9-(3-methylimidazol-4-yl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate.
What is the SMILES notation for methyl 2-[9-(3-methylimidazol-4-yl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate?
The canonical SMILES for methyl 2-[9-(3-methylimidazol-4-yl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate is COC(=O)Cc1ccc2c(c1)NC(=O)c1ccc(-c3cncn3C)cc1N2.
What is the InChIKey of methyl 2-[9-(3-methylimidazol-4-yl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate?
The InChIKey is VHPMIVHLGSAOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-24-11-21-10-18(24)13-4-5-14-16(9-13)22-15-6-3-12(8-19(25)27-2)7-17(15)23-20(14)26/h3-7,9-11,22H,8H2,1-2H3,(H,23,26).
What are the key properties of methyl 2-[9-(3-methylimidazol-4-yl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate?
methyl 2-[9-(3-methylimidazol-4-yl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate has a molecular weight of 362.39 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[9-(3-methylimidazol-4-yl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate is sourced from PubChem (CID 45271183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).