1-oxo-3-phenyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydroisochromene-6-carboxamide

C26H22N4O3 — CID 18228010

IUPAC1-oxo-3-phenyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydroisochromene-6-carboxamide
SMILESO=C(NCc1ccc(Cn2cncn2)cc1)c1ccc2c(c1)CC(c1ccccc1)OC2=O
InChIInChI=1S/C26H22N4O3/c31-25(28-14-18-6-8-19(9-7-18)15-30-17-27-16-29-30)21-10-11-23-22(12-21)13-24(33-26(23)32)20-4-2-1-3-5-20/h1-12,16-17,24H,13-15H2,(H,28,31)
InChIKeyBMJRUMXKMNECRV-UHFFFAOYSA-N
MW438.49 g/mol
LogP3.71
Rot. Bonds6

About 1-oxo-3-phenyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydroisochromene-6-carboxamide

1-oxo-3-phenyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydroisochromene-6-carboxamide (PubChem CID 18228010) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 1-oxo-3-phenyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound Name1-oxo-3-phenyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydroisochromene-6-carboxamide
PubChem CID18228010
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name1-oxo-3-phenyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydroisochromene-6-carboxamide
SMILESO=C(NCc1ccc(Cn2cncn2)cc1)c1ccc2c(c1)CC(c1ccccc1)OC2=O
InChIInChI=1S/C26H22N4O3/c31-25(28-14-18-6-8-19(9-7-18)15-30-17-27-16-29-30)21-10-11-23-22(12-21)13-24(33-26(23)32)20-4-2-1-3-5-20/h1-12,16-17,24H,13-15H2,(H,28,31)
InChIKeyBMJRUMXKMNECRV-UHFFFAOYSA-N
XLogP3.71
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-oxo-3-phenyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydroisochromene-6-carboxamide with MolForge

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Related Compounds

(3R)-N-benzyl-3-(4-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 51860442
(3R)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 97004856
(3R)-1-oxo-3-phenyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3,4-dihydroisochromene-6-carboxamide
CID 25382186
(3S)-N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 41447586
N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 75440148
(3R)-N-(4-hydroxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 97315472
(3S)-N,N-diethyl-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 34837968
1-[3-[[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 146124969
(3R)-1-oxo-3-phenyl-N-(2-propan-2-ylpyrazol-3-yl)-3,4-dihydroisochromene-6-carboxamide
CID 30187101
(3R)-1-oxo-3-phenyl-N-(3-phenylsulfanylpropyl)-3,4-dihydroisochromene-6-carboxamide
CID 8012766
N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]furan-3-carboxamide
CID 18132522
N-ethoxy-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 18169127

Frequently Asked Questions

What is the IUPAC name of 1-oxo-3-phenyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydroisochromene-6-carboxamide?
The IUPAC name of 1-oxo-3-phenyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydroisochromene-6-carboxamide (CID 18228010) is 1-oxo-3-phenyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydroisochromene-6-carboxamide.
What is the SMILES notation for 1-oxo-3-phenyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydroisochromene-6-carboxamide?
The canonical SMILES for 1-oxo-3-phenyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydroisochromene-6-carboxamide is O=C(NCc1ccc(Cn2cncn2)cc1)c1ccc2c(c1)CC(c1ccccc1)OC2=O.
What is the InChIKey of 1-oxo-3-phenyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydroisochromene-6-carboxamide?
The InChIKey is BMJRUMXKMNECRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3/c31-25(28-14-18-6-8-19(9-7-18)15-30-17-27-16-29-30)21-10-11-23-22(12-21)13-24(33-26(23)32)20-4-2-1-3-5-20/h1-12,16-17,24H,13-15H2,(H,28,31).
What are the key properties of 1-oxo-3-phenyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydroisochromene-6-carboxamide?
1-oxo-3-phenyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydroisochromene-6-carboxamide has a molecular weight of 438.49 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-3-phenyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 18228010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).