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

C23H21ClFN5O3 — CID 87053535

IUPAC(3-chloro-4-fluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCN(C(=O)c2nnn3c2COC(c2ccccc2)C3)CC1
InChIInChI=1S/C23H21ClFN5O3/c24-17-12-16(6-7-18(17)25)22(31)28-8-10-29(11-9-28)23(32)21-19-14-33-20(13-30(19)27-26-21)15-4-2-1-3-5-15/h1-7,12,20H,8-11,13-14H2
InChIKeyMCUZZGKWZXVOIH-UHFFFAOYSA-N
MW469.90 g/mol
LogP2.94
Rot. Bonds3

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

(3-chloro-4-fluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone (PubChem CID 87053535) has the molecular formula C23H21ClFN5O3 and a molecular weight of 469.90 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
PubChem CID87053535
Molecular FormulaC23H21ClFN5O3
Molecular Weight469.90 g/mol
Exact Mass469.13
IUPAC Name(3-chloro-4-fluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCN(C(=O)c2nnn3c2COC(c2ccccc2)C3)CC1
InChIInChI=1S/C23H21ClFN5O3/c24-17-12-16(6-7-18(17)25)22(31)28-8-10-29(11-9-28)23(32)21-19-14-33-20(13-30(19)27-26-21)15-4-2-1-3-5-15/h1-7,12,20H,8-11,13-14H2
InChIKeyMCUZZGKWZXVOIH-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

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

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Related Compounds

2-(4-Fluorophenyl)-1-{4-[6-(4-methoxyphenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-C][1,4]oxazine-3-carbonyl]piperazin-1-YL}ethan-1-one
CID 87053652
1-(5-Chloro-2-fluorobenzoyl)-4-{6-phenyl-4H,6H,7H-[1,2,3]triazolo[4,3-C][1,4]oxazine-3-carbonyl}piperazine
CID 87053534
1-(3-Chlorobenzoyl)-4-[6-(4-fluorophenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-C][1,4]oxazine-3-carbonyl]piperazine
CID 87053588
1-(3,4-Dimethylbenzoyl)-4-[6-(4-fluorophenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-C][1,4]oxazine-3-carbonyl]piperazine
CID 87053593
1-[6-(4-Chlorophenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-C][1,4]oxazine-3-carbonyl]-4-(3-fluoro-4-methoxybenzoyl)piperazine
CID 87053606
1-[6-(4-Chlorophenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-C][1,4]oxazine-3-carbonyl]-4-(2,5-difluorobenzoyl)piperazine
CID 87053607
1-{4-[6-(4-Chlorophenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-C][1,4]oxazine-3-carbonyl]piperazin-1-YL}-2-(4-fluorophenyl)ethan-1-one
CID 87053608
1-[6-(4-Chlorophenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-C][1,4]oxazine-3-carbonyl]-4-(4-fluorobenzoyl)piperazine
CID 87053625
1-[6-(4-Chlorophenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-C][1,4]oxazine-3-carbonyl]-4-(2-fluorobenzoyl)piperazine
CID 87053628
1-[6-(4-Chlorophenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-C][1,4]oxazine-3-carbonyl]-4-(3,4-difluorobenzoyl)piperazine
CID 87053640
2-(3-Fluorophenyl)-1-{4-[6-(4-methoxyphenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-C][1,4]oxazine-3-carbonyl]piperazin-1-YL}ethan-1-one
CID 87053646
1-(2-Chloro-4-fluorobenzoyl)-4-[6-(4-methoxyphenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-C][1,4]oxazine-3-carbonyl]piperazine
CID 87053649

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone (CID 87053535) is (3-chloro-4-fluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone is O=C(c1ccc(F)c(Cl)c1)N1CCN(C(=O)c2nnn3c2COC(c2ccccc2)C3)CC1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone?
The InChIKey is MCUZZGKWZXVOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5O3/c24-17-12-16(6-7-18(17)25)22(31)28-8-10-29(11-9-28)23(32)21-19-14-33-20(13-30(19)27-26-21)15-4-2-1-3-5-15/h1-7,12,20H,8-11,13-14H2.
What are the key properties of (3-chloro-4-fluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-(6-phenyl-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-chloro-4-fluorophenyl)-[4-(6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 87053535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).