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

C24H23ClFN5O4 — CID 87053606

IUPAC[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3COC(c3ccc(Cl)cc3)C4)CC2)cc1F
InChIInChI=1S/C24H23ClFN5O4/c1-34-20-7-4-16(12-18(20)26)23(32)29-8-10-30(11-9-29)24(33)22-19-14-35-21(13-31(19)28-27-22)15-2-5-17(25)6-3-15/h2-7,12,21H,8-11,13-14H2,1H3
InChIKeyPPVAZTVLKRPNHS-UHFFFAOYSA-N
MW499.93 g/mol
LogP2.95
Rot. Bonds4

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

[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone (PubChem CID 87053606) has the molecular formula C24H23ClFN5O4 and a molecular weight of 499.93 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-methoxyphenyl)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-methoxyphenyl)methanone
PubChem CID87053606
Molecular FormulaC24H23ClFN5O4
Molecular Weight499.93 g/mol
Exact Mass499.14
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-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(C(=O)c3nnn4c3COC(c3ccc(Cl)cc3)C4)CC2)cc1F
InChIInChI=1S/C24H23ClFN5O4/c1-34-20-7-4-16(12-18(20)26)23(32)29-8-10-30(11-9-29)24(33)22-19-14-35-21(13-31(19)28-27-22)15-2-5-17(25)6-3-15/h2-7,12,21H,8-11,13-14H2,1H3
InChIKeyPPVAZTVLKRPNHS-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 [4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(3-fluoro-4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methanone (CID 87053606) is [4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(3-fluoro-4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methanone is COc1ccc(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-methoxyphenyl)methanone?
The InChIKey is PPVAZTVLKRPNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O4/c1-34-20-7-4-16(12-18(20)26)23(32)29-8-10-30(11-9-29)24(33)22-19-14-35-21(13-31(19)28-27-22)15-2-5-17(25)6-3-15/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-methoxyphenyl)methanone?
[4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(3-fluoro-4-methoxyphenyl)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 [4-[6-(4-chlorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone is sourced from PubChem (CID 87053606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).