N-(2,3-dimethylphenyl)-2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide

C21H22N4O3 — CID 3238458

IUPACN-(2,3-dimethylphenyl)-2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide
SMILESCCc1nn(C(C)C(=O)Nc2cccc(C)c2C)c(=O)c2cc3occc3n12
InChIInChI=1S/C21H22N4O3/c1-5-19-23-25(21(27)17-11-18-16(24(17)19)9-10-28-18)14(4)20(26)22-15-8-6-7-12(2)13(15)3/h6-11,14H,5H2,1-4H3,(H,22,26)
InChIKeyBQILMMRYTGHXOW-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.62
Rot. Bonds4

About N-(2,3-dimethylphenyl)-2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide

N-(2,3-dimethylphenyl)-2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide (PubChem CID 3238458) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide
PubChem CID3238458
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-(2,3-dimethylphenyl)-2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide
SMILESCCc1nn(C(C)C(=O)Nc2cccc(C)c2C)c(=O)c2cc3occc3n12
InChIInChI=1S/C21H22N4O3/c1-5-19-23-25(21(27)17-11-18-16(24(17)19)9-10-28-18)14(4)20(26)22-15-8-6-7-12(2)13(15)3/h6-11,14H,5H2,1-4H3,(H,22,26)
InChIKeyBQILMMRYTGHXOW-UHFFFAOYSA-N
XLogP3.62
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2,3-dimethylphenyl)-2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide (CID 3238458) is N-(2,3-dimethylphenyl)-2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide is CCc1nn(C(C)C(=O)Nc2cccc(C)c2C)c(=O)c2cc3occc3n12.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide?
The InChIKey is BQILMMRYTGHXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-5-19-23-25(21(27)17-11-18-16(24(17)19)9-10-28-18)14(4)20(26)22-15-8-6-7-12(2)13(15)3/h6-11,14H,5H2,1-4H3,(H,22,26).
What are the key properties of N-(2,3-dimethylphenyl)-2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide?
N-(2,3-dimethylphenyl)-2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide has a molecular weight of 378.43 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide is sourced from PubChem (CID 3238458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).