[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone

C21H21ClN6O3 — CID 87053616

IUPAC[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc[nH]1)N1CCN(C(=O)c2nnn3c2COC(c2ccc(Cl)cc2)C3)CC1
InChIInChI=1S/C21H21ClN6O3/c22-15-5-3-14(4-6-15)18-12-28-17(13-31-18)19(24-25-28)21(30)27-10-8-26(9-11-27)20(29)16-2-1-7-23-16/h1-7,18,23H,8-13H2
InChIKeyKWLBTHGHIORGHT-UHFFFAOYSA-N
MW440.89 g/mol
LogP2.13
Rot. Bonds3

About [4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone

[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 87053616) has the molecular formula C21H21ClN6O3 and a molecular weight of 440.89 g/mol. Its IUPAC name is [4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID87053616
Molecular FormulaC21H21ClN6O3
Molecular Weight440.89 g/mol
Exact Mass440.14
IUPAC Name[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc[nH]1)N1CCN(C(=O)c2nnn3c2COC(c2ccc(Cl)cc2)C3)CC1
InChIInChI=1S/C21H21ClN6O3/c22-15-5-3-14(4-6-15)18-12-28-17(13-31-18)19(24-25-28)21(30)27-10-8-26(9-11-27)20(29)16-2-1-7-23-16/h1-7,18,23H,8-13H2
InChIKeyKWLBTHGHIORGHT-UHFFFAOYSA-N
XLogP2.13
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone (CID 87053616) is [4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone is O=C(c1ccc[nH]1)N1CCN(C(=O)c2nnn3c2COC(c2ccc(Cl)cc2)C3)CC1.
What is the InChIKey of [4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is KWLBTHGHIORGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O3/c22-15-5-3-14(4-6-15)18-12-28-17(13-31-18)19(24-25-28)21(30)27-10-8-26(9-11-27)20(29)16-2-1-7-23-16/h1-7,18,23H,8-13H2.
What are the key properties of [4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 440.89 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 87053616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).