N-methyl-4-[(3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)methyl]benzamide

C18H16N4O2 — CID 122648621

IUPACN-methyl-4-[(3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)methyl]benzamide
SMILESCNC(=O)c1ccc(CN2Cc3ccc4nccn4c3C2=O)cc1
InChIInChI=1S/C18H16N4O2/c1-19-17(23)13-4-2-12(3-5-13)10-21-11-14-6-7-15-20-8-9-22(15)16(14)18(21)24/h2-9H,10-11H2,1H3,(H,19,23)
InChIKeyKVZJZNYOXKRWHY-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.85
Rot. Bonds3

About N-methyl-4-[(3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)methyl]benzamide

N-methyl-4-[(3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)methyl]benzamide (PubChem CID 122648621) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is N-methyl-4-[(3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[(3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)methyl]benzamide
PubChem CID122648621
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC NameN-methyl-4-[(3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)methyl]benzamide
SMILESCNC(=O)c1ccc(CN2Cc3ccc4nccn4c3C2=O)cc1
InChIInChI=1S/C18H16N4O2/c1-19-17(23)13-4-2-12(3-5-13)10-21-11-14-6-7-15-20-8-9-22(15)16(14)18(21)24/h2-9H,10-11H2,1H3,(H,19,23)
InChIKeyKVZJZNYOXKRWHY-UHFFFAOYSA-N
XLogP1.85
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 95132360
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CID 82166251
N-methyl-4-[(4-pyridin-2-ylpiperidin-1-yl)methyl]benzamide
CID 136517634
methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylate
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2-[(4-chlorophenyl)methyl]-3-oxo-N-(pyrimidin-5-ylmethyl)-1H-isoindole-5-carboxamide
CID 10453162
2-[4-(carboxymethyl)-7-[[4-(methylcarbamoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid
CID 177187623
3,4-dichloro-N-(5-methylimidazo[1,2-a]pyridin-6-yl)benzamide
CID 110493802
N-methyl-4-[[4-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]benzamide
CID 55814374
4-[[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl-methylamino]methyl]-N-methylbenzamide
CID 9323475
N,N-dimethyl-4-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide
CID 166530339
5-[[4-(4-ethyl-2-fluorophenoxy)-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]-N-methylpyridine-2-carboxamide
CID 90167293

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)methyl]benzamide?
The IUPAC name of N-methyl-4-[(3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)methyl]benzamide (CID 122648621) is N-methyl-4-[(3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)methyl]benzamide.
What is the SMILES notation for N-methyl-4-[(3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)methyl]benzamide?
The canonical SMILES for N-methyl-4-[(3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)methyl]benzamide is CNC(=O)c1ccc(CN2Cc3ccc4nccn4c3C2=O)cc1.
What is the InChIKey of N-methyl-4-[(3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)methyl]benzamide?
The InChIKey is KVZJZNYOXKRWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-19-17(23)13-4-2-12(3-5-13)10-21-11-14-6-7-15-20-8-9-22(15)16(14)18(21)24/h2-9H,10-11H2,1H3,(H,19,23).
What are the key properties of N-methyl-4-[(3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)methyl]benzamide?
N-methyl-4-[(3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)methyl]benzamide has a molecular weight of 320.35 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)methyl]benzamide is sourced from PubChem (CID 122648621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).