3-(2-fluorophenyl)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperazin-2-one

C19H20FN3O3 — CID 154839731

IUPAC3-(2-fluorophenyl)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperazin-2-one
SMILESO=C1NCCN(C(=O)c2noc3c2CCCCC3)C1c1ccccc1F
InChIInChI=1S/C19H20FN3O3/c20-14-8-5-4-6-12(14)17-18(24)21-10-11-23(17)19(25)16-13-7-2-1-3-9-15(13)26-22-16/h4-6,8,17H,1-3,7,9-11H2,(H,21,24)
InChIKeySRLWBMCREDSGDG-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.40
Rot. Bonds2

About 3-(2-fluorophenyl)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperazin-2-one

3-(2-fluorophenyl)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperazin-2-one (PubChem CID 154839731) has the molecular formula C19H20FN3O3 and a molecular weight of 357.39 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperazin-2-one
PubChem CID154839731
Molecular FormulaC19H20FN3O3
Molecular Weight357.39 g/mol
Exact Mass357.15
IUPAC Name3-(2-fluorophenyl)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperazin-2-one
SMILESO=C1NCCN(C(=O)c2noc3c2CCCCC3)C1c1ccccc1F
InChIInChI=1S/C19H20FN3O3/c20-14-8-5-4-6-12(14)17-18(24)21-10-11-23(17)19(25)16-13-7-2-1-3-9-15(13)26-22-16/h4-6,8,17H,1-3,7,9-11H2,(H,21,24)
InChIKeySRLWBMCREDSGDG-UHFFFAOYSA-N
XLogP2.40
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(2-fluorophenyl)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperazin-2-one with MolForge

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Related Compounds

[2-(2-methoxyphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;hydrochloride
CID 120733590
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CID 110657064
[4-(2-fluorophenyl)piperazin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
CID 20923855
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3-(2-fluorophenyl)-4-(2-oxopropyl)piperazin-2-one
CID 146108844
4-(3-fluorobenzoyl)-3-(2-methylphenyl)piperazin-2-one
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4-(2-chloro-5-nitrobenzoyl)-3-(2-fluorophenyl)piperazin-2-one
CID 86788395
[2-(4-ethylphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;hydrochloride
CID 120740490
(3S)-4-(2-chloro-5-nitrobenzoyl)-3-(2-fluorophenyl)piperazin-2-one
CID 99782808
4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperazin-2-one?
The IUPAC name of 3-(2-fluorophenyl)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperazin-2-one (CID 154839731) is 3-(2-fluorophenyl)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperazin-2-one.
What is the SMILES notation for 3-(2-fluorophenyl)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperazin-2-one?
The canonical SMILES for 3-(2-fluorophenyl)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperazin-2-one is O=C1NCCN(C(=O)c2noc3c2CCCCC3)C1c1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperazin-2-one?
The InChIKey is SRLWBMCREDSGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3/c20-14-8-5-4-6-12(14)17-18(24)21-10-11-23(17)19(25)16-13-7-2-1-3-9-15(13)26-22-16/h4-6,8,17H,1-3,7,9-11H2,(H,21,24).
What are the key properties of 3-(2-fluorophenyl)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperazin-2-one?
3-(2-fluorophenyl)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperazin-2-one has a molecular weight of 357.39 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperazin-2-one is sourced from PubChem (CID 154839731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).