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

C24H23ClFN5O4 — CID 87053649

IUPAC(2-chloro-4-fluorophenyl)-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone
SMILESCOc1ccc(C2Cn3nnc(C(=O)N4CCN(C(=O)c5ccc(F)cc5Cl)CC4)c3CO2)cc1
InChIInChI=1S/C24H23ClFN5O4/c1-34-17-5-2-15(3-6-17)21-13-31-20(14-35-21)22(27-28-31)24(33)30-10-8-29(9-11-30)23(32)18-7-4-16(26)12-19(18)25/h2-7,12,21H,8-11,13-14H2,1H3
InChIKeyHRJSJQIFNLXFAR-UHFFFAOYSA-N
MW499.93 g/mol
LogP2.95
Rot. Bonds4

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

(2-chloro-4-fluorophenyl)-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone (PubChem CID 87053649) has the molecular formula C24H23ClFN5O4 and a molecular weight of 499.93 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone
PubChem CID87053649
Molecular FormulaC24H23ClFN5O4
Molecular Weight499.93 g/mol
Exact Mass499.14
IUPAC Name(2-chloro-4-fluorophenyl)-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone
SMILESCOc1ccc(C2Cn3nnc(C(=O)N4CCN(C(=O)c5ccc(F)cc5Cl)CC4)c3CO2)cc1
InChIInChI=1S/C24H23ClFN5O4/c1-34-17-5-2-15(3-6-17)21-13-31-20(14-35-21)22(27-28-31)24(33)30-10-8-29(9-11-30)23(32)18-7-4-16(26)12-19(18)25/h2-7,12,21H,8-11,13-14H2,1H3
InChIKeyHRJSJQIFNLXFAR-UHFFFAOYSA-N
XLogP2.95
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.93
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-4-fluorophenyl)-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone (CID 87053649) is (2-chloro-4-fluorophenyl)-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone is COc1ccc(C2Cn3nnc(C(=O)N4CCN(C(=O)c5ccc(F)cc5Cl)CC4)c3CO2)cc1.
What is the InChIKey of (2-chloro-4-fluorophenyl)-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone?
The InChIKey is HRJSJQIFNLXFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O4/c1-34-17-5-2-15(3-6-17)21-13-31-20(14-35-21)22(27-28-31)24(33)30-10-8-29(9-11-30)23(32)18-7-4-16(26)12-19(18)25/h2-7,12,21H,8-11,13-14H2,1H3.
What are the key properties of (2-chloro-4-fluorophenyl)-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone?
(2-chloro-4-fluorophenyl)-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone has a molecular weight of 499.93 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 87053649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).