1,1-dimethyl-2-oxo-8-(1,2,4-triazol-1-ylmethyl)-3a,9b-dihydrobenzo[e][1]benzofuran-7-carboxamide

C18H18N4O3 — CID 70384011

IUPAC1,1-dimethyl-2-oxo-8-(1,2,4-triazol-1-ylmethyl)-3a,9b-dihydrobenzo[e][1]benzofuran-7-carboxamide
SMILESCC1(C)C(=O)OC2C=Cc3cc(C(N)=O)c(Cn4cncn4)cc3C21
InChIInChI=1S/C18H18N4O3/c1-18(2)15-12-6-11(7-22-9-20-8-21-22)13(16(19)23)5-10(12)3-4-14(15)25-17(18)24/h3-6,8-9,14-15H,7H2,1-2H3,(H2,19,23)
InChIKeyWVQQHEOJIOIQKD-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.49
Rot. Bonds3

About 1,1-dimethyl-2-oxo-8-(1,2,4-triazol-1-ylmethyl)-3a,9b-dihydrobenzo[e][1]benzofuran-7-carboxamide

1,1-dimethyl-2-oxo-8-(1,2,4-triazol-1-ylmethyl)-3a,9b-dihydrobenzo[e][1]benzofuran-7-carboxamide (PubChem CID 70384011) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 1,1-dimethyl-2-oxo-8-(1,2,4-triazol-1-ylmethyl)-3a,9b-dihydrobenzo[e][1]benzofuran-7-carboxamide.

Molecular Properties

Compound Name1,1-dimethyl-2-oxo-8-(1,2,4-triazol-1-ylmethyl)-3a,9b-dihydrobenzo[e][1]benzofuran-7-carboxamide
PubChem CID70384011
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name1,1-dimethyl-2-oxo-8-(1,2,4-triazol-1-ylmethyl)-3a,9b-dihydrobenzo[e][1]benzofuran-7-carboxamide
SMILESCC1(C)C(=O)OC2C=Cc3cc(C(N)=O)c(Cn4cncn4)cc3C21
InChIInChI=1S/C18H18N4O3/c1-18(2)15-12-6-11(7-22-9-20-8-21-22)13(16(19)23)5-10(12)3-4-14(15)25-17(18)24/h3-6,8-9,14-15H,7H2,1-2H3,(H2,19,23)
InChIKeyWVQQHEOJIOIQKD-UHFFFAOYSA-N
XLogP1.49
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1,1-dimethyl-2-oxo-8-(1,2,4-triazol-1-ylmethyl)-3a,9b-dihydrobenzo[e][1]benzofuran-7-carboxamide with MolForge

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Related Compounds

2-hydroxy-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carboxamide
CID 19858065
3-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid
CID 63640369
5-[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 1473650
5-fluoro-2-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 63292739
(4R)-4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-7-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one
CID 95132979
2-methyl-3-(1,2,4-triazol-1-yl)propanamide
CID 63810853
[5-methyl-4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]methanamine
CID 80729759
methyl 5-ethyl-4-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylate
CID 71977052
(2S)-2-amino-3-[2,6-dimethoxy-4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]propanoic acid
CID 70119379
2-chloro-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile
CID 19858049
2-[methyl-[2-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]propanoic acid
CID 119359245
1-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-1,4-dicarboxamide
CID 35669769

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-2-oxo-8-(1,2,4-triazol-1-ylmethyl)-3a,9b-dihydrobenzo[e][1]benzofuran-7-carboxamide?
The IUPAC name of 1,1-dimethyl-2-oxo-8-(1,2,4-triazol-1-ylmethyl)-3a,9b-dihydrobenzo[e][1]benzofuran-7-carboxamide (CID 70384011) is 1,1-dimethyl-2-oxo-8-(1,2,4-triazol-1-ylmethyl)-3a,9b-dihydrobenzo[e][1]benzofuran-7-carboxamide.
What is the SMILES notation for 1,1-dimethyl-2-oxo-8-(1,2,4-triazol-1-ylmethyl)-3a,9b-dihydrobenzo[e][1]benzofuran-7-carboxamide?
The canonical SMILES for 1,1-dimethyl-2-oxo-8-(1,2,4-triazol-1-ylmethyl)-3a,9b-dihydrobenzo[e][1]benzofuran-7-carboxamide is CC1(C)C(=O)OC2C=Cc3cc(C(N)=O)c(Cn4cncn4)cc3C21.
What is the InChIKey of 1,1-dimethyl-2-oxo-8-(1,2,4-triazol-1-ylmethyl)-3a,9b-dihydrobenzo[e][1]benzofuran-7-carboxamide?
The InChIKey is WVQQHEOJIOIQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-18(2)15-12-6-11(7-22-9-20-8-21-22)13(16(19)23)5-10(12)3-4-14(15)25-17(18)24/h3-6,8-9,14-15H,7H2,1-2H3,(H2,19,23).
What are the key properties of 1,1-dimethyl-2-oxo-8-(1,2,4-triazol-1-ylmethyl)-3a,9b-dihydrobenzo[e][1]benzofuran-7-carboxamide?
1,1-dimethyl-2-oxo-8-(1,2,4-triazol-1-ylmethyl)-3a,9b-dihydrobenzo[e][1]benzofuran-7-carboxamide has a molecular weight of 338.37 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-2-oxo-8-(1,2,4-triazol-1-ylmethyl)-3a,9b-dihydrobenzo[e][1]benzofuran-7-carboxamide is sourced from PubChem (CID 70384011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).