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

C23H21ClFN5O3 — CID 87053588

IUPAC(3-chlorophenyl)-[4-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CCN(C(=O)c2nnn3c2COC(c2ccc(F)cc2)C3)CC1
InChIInChI=1S/C23H21ClFN5O3/c24-17-3-1-2-16(12-17)22(31)28-8-10-29(11-9-28)23(32)21-19-14-33-20(13-30(19)27-26-21)15-4-6-18(25)7-5-15/h1-7,12,20H,8-11,13-14H2
InChIKeyPRCJIIBBBIWAON-UHFFFAOYSA-N
MW469.90 g/mol
LogP2.94
Rot. Bonds3

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

(3-chlorophenyl)-[4-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone (PubChem CID 87053588) has the molecular formula C23H21ClFN5O3 and a molecular weight of 469.90 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone
PubChem CID87053588
Molecular FormulaC23H21ClFN5O3
Molecular Weight469.90 g/mol
Exact Mass469.13
IUPAC Name(3-chlorophenyl)-[4-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CCN(C(=O)c2nnn3c2COC(c2ccc(F)cc2)C3)CC1
InChIInChI=1S/C23H21ClFN5O3/c24-17-3-1-2-16(12-17)22(31)28-8-10-29(11-9-28)23(32)21-19-14-33-20(13-30(19)27-26-21)15-4-6-18(25)7-5-15/h1-7,12,20H,8-11,13-14H2
InChIKeyPRCJIIBBBIWAON-UHFFFAOYSA-N
XLogP2.94
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.90
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone (CID 87053588) is (3-chlorophenyl)-[4-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone is O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2nnn3c2COC(c2ccc(F)cc2)C3)CC1.
What is the InChIKey of (3-chlorophenyl)-[4-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone?
The InChIKey is PRCJIIBBBIWAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5O3/c24-17-3-1-2-16(12-17)22(31)28-8-10-29(11-9-28)23(32)21-19-14-33-20(13-30(19)27-26-21)15-4-6-18(25)7-5-15/h1-7,12,20H,8-11,13-14H2.
What are the key properties of (3-chlorophenyl)-[4-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone?
(3-chlorophenyl)-[4-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone has a molecular weight of 469.90 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-[6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 87053588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).