ethane;(1R)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;piperidine;prop-1-ene

C21H34N4O2 — CID 144642522

IUPACethane;(1R)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;piperidine;prop-1-ene
SMILESC1CCNCC1.C=CC.CC.C[C@@H]1C(=O)NN=C2COc3ccccc3N21
InChIInChI=1S/C11H11N3O2.C5H11N.C3H6.C2H6/c1-7-11(15)13-12-10-6-16-9-5-3-2-4-8(9)14(7)10;1-2-4-6-5-3-1;1-3-2;1-2/h2-5,7H,6H2,1H3,(H,13,15);6H,1-5H2;3H,1H2,2H3;1-2H3/t7-;;;/m1.../s1
InChIKeyJCMHGMJNAOZTKG-LSBIWMFESA-N
MW374.53 g/mol
LogP3.70
Rot. Bonds

About ethane;(1R)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;piperidine;prop-1-ene

ethane;(1R)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;piperidine;prop-1-ene (PubChem CID 144642522) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is ethane;(1R)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;piperidine;prop-1-ene.

Molecular Properties

Compound Nameethane;(1R)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;piperidine;prop-1-ene
PubChem CID144642522
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Nameethane;(1R)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;piperidine;prop-1-ene
SMILESC1CCNCC1.C=CC.CC.C[C@@H]1C(=O)NN=C2COc3ccccc3N21
InChIInChI=1S/C11H11N3O2.C5H11N.C3H6.C2H6/c1-7-11(15)13-12-10-6-16-9-5-3-2-4-8(9)14(7)10;1-2-4-6-5-3-1;1-3-2;1-2/h2-5,7H,6H2,1H3,(H,13,15);6H,1-5H2;3H,1H2,2H3;1-2H3/t7-;;;/m1.../s1
InChIKeyJCMHGMJNAOZTKG-LSBIWMFESA-N
XLogP3.70
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(1R)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;piperidine;prop-1-ene?
The IUPAC name of ethane;(1R)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;piperidine;prop-1-ene (CID 144642522) is ethane;(1R)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;piperidine;prop-1-ene.
What is the SMILES notation for ethane;(1R)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;piperidine;prop-1-ene?
The canonical SMILES for ethane;(1R)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;piperidine;prop-1-ene is C1CCNCC1.C=CC.CC.C[C@@H]1C(=O)NN=C2COc3ccccc3N21.
What is the InChIKey of ethane;(1R)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;piperidine;prop-1-ene?
The InChIKey is JCMHGMJNAOZTKG-LSBIWMFESA-N. The full InChI is InChI=1S/C11H11N3O2.C5H11N.C3H6.C2H6/c1-7-11(15)13-12-10-6-16-9-5-3-2-4-8(9)14(7)10;1-2-4-6-5-3-1;1-3-2;1-2/h2-5,7H,6H2,1H3,(H,13,15);6H,1-5H2;3H,1H2,2H3;1-2H3/t7-;;;/m1.../s1.
What are the key properties of ethane;(1R)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;piperidine;prop-1-ene?
ethane;(1R)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;piperidine;prop-1-ene has a molecular weight of 374.53 g/mol, XLogP of 3.70, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1R)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;piperidine;prop-1-ene is sourced from PubChem (CID 144642522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).