[(3S)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone

C18H22N4O3 — CID 97059556

IUPAC[(3S)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
SMILESCCc1nc([C@@H]2CN(C(=O)[C@@H]3COc4ccccc4C3)CCO2)n[nH]1
InChIInChI=1S/C18H22N4O3/c1-2-16-19-17(21-20-16)15-10-22(7-8-24-15)18(23)13-9-12-5-3-4-6-14(12)25-11-13/h3-6,13,15H,2,7-11H2,1H3,(H,19,20,21)/t13-,15-/m0/s1
InChIKeyKJZGPVUFGAKPJE-ZFWWWQNUSA-N
MW342.40 g/mol
LogP1.52
Rot. Bonds3

About [(3S)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone

[(3S)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone (PubChem CID 97059556) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is [(3S)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
PubChem CID97059556
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name[(3S)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
SMILESCCc1nc([C@@H]2CN(C(=O)[C@@H]3COc4ccccc4C3)CCO2)n[nH]1
InChIInChI=1S/C18H22N4O3/c1-2-16-19-17(21-20-16)15-10-22(7-8-24-15)18(23)13-9-12-5-3-4-6-14(12)25-11-13/h3-6,13,15H,2,7-11H2,1H3,(H,19,20,21)/t13-,15-/m0/s1
InChIKeyKJZGPVUFGAKPJE-ZFWWWQNUSA-N
XLogP1.52
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl(methyl)amino]-1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]ethanone
CID 71872781
[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 96996797
[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(1H-pyrrol-2-yl)methanone
CID 124607635
2-[(2R)-4-[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]morpholin-2-yl]acetic acid
CID 125132391
(4R)-1-(cyclopropylmethyl)-4-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine-4-carbonyl]pyrrolidin-2-one
CID 96996747
1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-5-phenylpent-4-en-1-one
CID 71928774
[(3R)-3,4-dihydro-2H-chromen-3-yl]-morpholin-4-ylmethanone
CID 26794764
[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 97059631
[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-[(1R,2R)-2-(3-methylphenyl)cyclopropyl]methanone
CID 129490669
[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-[(1R,2S)-2-(3-methylphenyl)cyclopropyl]methanone
CID 97059542
[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(1H-imidazol-5-yl)methanone
CID 71872925
2-(benzotriazol-1-yl)-1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]ethanone
CID 167874526

Frequently Asked Questions

What is the IUPAC name of [(3S)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone?
The IUPAC name of [(3S)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone (CID 97059556) is [(3S)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone.
What is the SMILES notation for [(3S)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone?
The canonical SMILES for [(3S)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone is CCc1nc([C@@H]2CN(C(=O)[C@@H]3COc4ccccc4C3)CCO2)n[nH]1.
What is the InChIKey of [(3S)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone?
The InChIKey is KJZGPVUFGAKPJE-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-2-16-19-17(21-20-16)15-10-22(7-8-24-15)18(23)13-9-12-5-3-4-6-14(12)25-11-13/h3-6,13,15H,2,7-11H2,1H3,(H,19,20,21)/t13-,15-/m0/s1.
What are the key properties of [(3S)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone?
[(3S)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone has a molecular weight of 342.40 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone is sourced from PubChem (CID 97059556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).