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

C23H20ClF2N5O3 — CID 87053600

IUPAC[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(2,6-difluorophenyl)methanone
SMILESO=C(c1nnn2c1COC(c1ccc(Cl)cc1)C2)N1CCN(C(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C23H20ClF2N5O3/c24-15-6-4-14(5-7-15)19-12-31-18(13-34-19)21(27-28-31)23(33)30-10-8-29(9-11-30)22(32)20-16(25)2-1-3-17(20)26/h1-7,19H,8-13H2
InChIKeyZEUWEAXMAMZSRW-UHFFFAOYSA-N
MW487.89 g/mol
LogP3.08
Rot. Bonds3

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

[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(2,6-difluorophenyl)methanone (PubChem CID 87053600) has the molecular formula C23H20ClF2N5O3 and a molecular weight of 487.89 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]-(2,6-difluorophenyl)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]-(2,6-difluorophenyl)methanone
PubChem CID87053600
Molecular FormulaC23H20ClF2N5O3
Molecular Weight487.89 g/mol
Exact Mass487.12
IUPAC Name[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(2,6-difluorophenyl)methanone
SMILESO=C(c1nnn2c1COC(c1ccc(Cl)cc1)C2)N1CCN(C(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C23H20ClF2N5O3/c24-15-6-4-14(5-7-15)19-12-31-18(13-34-19)21(27-28-31)23(33)30-10-8-29(9-11-30)22(32)20-16(25)2-1-3-17(20)26/h1-7,19H,8-13H2
InChIKeyZEUWEAXMAMZSRW-UHFFFAOYSA-N
XLogP3.08
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.89
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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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]-(2,6-difluorophenyl)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]-(2,6-difluorophenyl)methanone (CID 87053600) is [4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(2,6-difluorophenyl)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]-(2,6-difluorophenyl)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]-(2,6-difluorophenyl)methanone is O=C(c1nnn2c1COC(c1ccc(Cl)cc1)C2)N1CCN(C(=O)c2c(F)cccc2F)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]-(2,6-difluorophenyl)methanone?
The InChIKey is ZEUWEAXMAMZSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N5O3/c24-15-6-4-14(5-7-15)19-12-31-18(13-34-19)21(27-28-31)23(33)30-10-8-29(9-11-30)22(32)20-16(25)2-1-3-17(20)26/h1-7,19H,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]-(2,6-difluorophenyl)methanone?
[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(2,6-difluorophenyl)methanone has a molecular weight of 487.89 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 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]-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 87053600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).