1H-indol-4-yl-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone

C25H24N6O3 — CID 87053578

IUPAC1H-indol-4-yl-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1nnn2c1COC(c1ccccc1)C2)N1CCN(C(=O)c2cccc3[nH]ccc23)CC1
InChIInChI=1S/C25H24N6O3/c32-24(19-7-4-8-20-18(19)9-10-26-20)29-11-13-30(14-12-29)25(33)23-21-16-34-22(15-31(21)28-27-23)17-5-2-1-3-6-17/h1-10,22,26H,11-16H2
InChIKeyOIRWZXGZUPSKCF-UHFFFAOYSA-N
MW456.51 g/mol
LogP2.63
Rot. Bonds3

About 1H-indol-4-yl-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone

1H-indol-4-yl-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone (PubChem CID 87053578) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is 1H-indol-4-yl-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1H-indol-4-yl-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
PubChem CID87053578
Molecular FormulaC25H24N6O3
Molecular Weight456.51 g/mol
Exact Mass456.19
IUPAC Name1H-indol-4-yl-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1nnn2c1COC(c1ccccc1)C2)N1CCN(C(=O)c2cccc3[nH]ccc23)CC1
InChIInChI=1S/C25H24N6O3/c32-24(19-7-4-8-20-18(19)9-10-26-20)29-11-13-30(14-12-29)25(33)23-21-16-34-22(15-31(21)28-27-23)17-5-2-1-3-6-17/h1-10,22,26H,11-16H2
InChIKeyOIRWZXGZUPSKCF-UHFFFAOYSA-N
XLogP2.63
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1H-indol-4-yl-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of 1H-indol-4-yl-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone (CID 87053578) is 1H-indol-4-yl-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for 1H-indol-4-yl-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for 1H-indol-4-yl-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone is O=C(c1nnn2c1COC(c1ccccc1)C2)N1CCN(C(=O)c2cccc3[nH]ccc23)CC1.
What is the InChIKey of 1H-indol-4-yl-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone?
The InChIKey is OIRWZXGZUPSKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3/c32-24(19-7-4-8-20-18(19)9-10-26-20)29-11-13-30(14-12-29)25(33)23-21-16-34-22(15-31(21)28-27-23)17-5-2-1-3-6-17/h1-10,22,26H,11-16H2.
What are the key properties of 1H-indol-4-yl-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone?
1H-indol-4-yl-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone has a molecular weight of 456.51 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-4-yl-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 87053578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).