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

C24H23ClFN5O3 — CID 87053610

IUPAC[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3COC(c3ccc(Cl)cc3)C4)CC2)cc1F
InChIInChI=1S/C24H23ClFN5O3/c1-15-2-3-17(12-19(15)26)23(32)29-8-10-30(11-9-29)24(33)22-20-14-34-21(13-31(20)28-27-22)16-4-6-18(25)7-5-16/h2-7,12,21H,8-11,13-14H2,1H3
InChIKeyBAZJEUNSXHWBMW-UHFFFAOYSA-N
MW483.93 g/mol
LogP3.25
Rot. Bonds3

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

[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone (PubChem CID 87053610) has the molecular formula C24H23ClFN5O3 and a molecular weight of 483.93 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-fluoro-4-methylphenyl)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-fluoro-4-methylphenyl)methanone
PubChem CID87053610
Molecular FormulaC24H23ClFN5O3
Molecular Weight483.93 g/mol
Exact Mass483.15
IUPAC Name[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3COC(c3ccc(Cl)cc3)C4)CC2)cc1F
InChIInChI=1S/C24H23ClFN5O3/c1-15-2-3-17(12-19(15)26)23(32)29-8-10-30(11-9-29)24(33)22-20-14-34-21(13-31(20)28-27-22)16-4-6-18(25)7-5-16/h2-7,12,21H,8-11,13-14H2,1H3
InChIKeyBAZJEUNSXHWBMW-UHFFFAOYSA-N
XLogP3.25
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.93
LogP ≤ 53.25
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-fluoro-4-methylphenyl)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-fluoro-4-methylphenyl)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-fluoro-4-methylphenyl)methanone (CID 87053610) is [4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)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-fluoro-4-methylphenyl)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-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3COC(c3ccc(Cl)cc3)C4)CC2)cc1F.
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-fluoro-4-methylphenyl)methanone?
The InChIKey is BAZJEUNSXHWBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O3/c1-15-2-3-17(12-19(15)26)23(32)29-8-10-30(11-9-29)24(33)22-20-14-34-21(13-31(20)28-27-22)16-4-6-18(25)7-5-16/h2-7,12,21H,8-11,13-14H2,1H3.
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-fluoro-4-methylphenyl)methanone?
[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone has a molecular weight of 483.93 g/mol, XLogP of 3.25, 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-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 87053610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).