[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone

C17H20N4O3 — CID 95382857

IUPAC[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
SMILESCOc1cccc2c1OC[C@@H](C(=O)N1CCn3c(C)nnc3C1)C2
InChIInChI=1S/C17H20N4O3/c1-11-18-19-15-9-20(6-7-21(11)15)17(22)13-8-12-4-3-5-14(23-2)16(12)24-10-13/h3-5,13H,6-10H2,1-2H3/t13-/m0/s1
InChIKeyDXCRBTHHXLQNOW-ZDUSSCGKSA-N
MW328.37 g/mol
LogP1.19
Rot. Bonds2

About [(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone

[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone (PubChem CID 95382857) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is [(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone.

Molecular Properties

Compound Name[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
PubChem CID95382857
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
SMILESCOc1cccc2c1OC[C@@H](C(=O)N1CCn3c(C)nnc3C1)C2
InChIInChI=1S/C17H20N4O3/c1-11-18-19-15-9-20(6-7-21(11)15)17(22)13-8-12-4-3-5-14(23-2)16(12)24-10-13/h3-5,13H,6-10H2,1-2H3/t13-/m0/s1
InChIKeyDXCRBTHHXLQNOW-ZDUSSCGKSA-N
XLogP1.19
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The IUPAC name of [(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone (CID 95382857) is [(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone.
What is the SMILES notation for [(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The canonical SMILES for [(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone is COc1cccc2c1OC[C@@H](C(=O)N1CCn3c(C)nnc3C1)C2.
What is the InChIKey of [(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The InChIKey is DXCRBTHHXLQNOW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-11-18-19-15-9-20(6-7-21(11)15)17(22)13-8-12-4-3-5-14(23-2)16(12)24-10-13/h3-5,13H,6-10H2,1-2H3/t13-/m0/s1.
What are the key properties of [(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone has a molecular weight of 328.37 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone is sourced from PubChem (CID 95382857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).