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

C23H20ClF2N5O3 — CID 87053640

IUPAC[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CCN(C(=O)c2nnn3c2COC(c2ccc(Cl)cc2)C3)CC1
InChIInChI=1S/C23H20ClF2N5O3/c24-16-4-1-14(2-5-16)20-12-31-19(13-34-20)21(27-28-31)23(33)30-9-7-29(8-10-30)22(32)15-3-6-17(25)18(26)11-15/h1-6,11,20H,7-10,12-13H2
InChIKeyGXZDKXDSABXAPN-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]-(3,4-difluorophenyl)methanone

[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone (PubChem CID 87053640) 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]-(3,4-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]-(3,4-difluorophenyl)methanone
PubChem CID87053640
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]-(3,4-difluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CCN(C(=O)c2nnn3c2COC(c2ccc(Cl)cc2)C3)CC1
InChIInChI=1S/C23H20ClF2N5O3/c24-16-4-1-14(2-5-16)20-12-31-19(13-34-20)21(27-28-31)23(33)30-9-7-29(8-10-30)22(32)15-3-6-17(25)18(26)11-15/h1-6,11,20H,7-10,12-13H2
InChIKeyGXZDKXDSABXAPN-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]-(3,4-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]-(3,4-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]-(3,4-difluorophenyl)methanone (CID 87053640) is [4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(3,4-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]-(3,4-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]-(3,4-difluorophenyl)methanone is O=C(c1ccc(F)c(F)c1)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]-(3,4-difluorophenyl)methanone?
The InChIKey is GXZDKXDSABXAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N5O3/c24-16-4-1-14(2-5-16)20-12-31-19(13-34-20)21(27-28-31)23(33)30-9-7-29(8-10-30)22(32)15-3-6-17(25)18(26)11-15/h1-6,11,20H,7-10,12-13H2.
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]-(3,4-difluorophenyl)methanone?
[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(3,4-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]-(3,4-difluorophenyl)methanone is sourced from PubChem (CID 87053640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).