1-[4-[3-(4-fluorophenyl)-4-(1-hydroxyethyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone

C19H22FN3O4 — CID 162803835

IUPAC1-[4-[3-(4-fluorophenyl)-4-(1-hydroxyethyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2onc(-c3ccc(F)cc3)c2C(C)O)CC1
InChIInChI=1S/C19H22FN3O4/c1-12(24)16-17(14-4-6-15(20)7-5-14)21-27-18(16)19(26)23-9-3-8-22(10-11-23)13(2)25/h4-7,12,24H,3,8-11H2,1-2H3
InChIKeyKMTXFAYGRPYSOG-UHFFFAOYSA-N
MW375.40 g/mol
LogP2.23
Rot. Bonds3

About 1-[4-[3-(4-fluorophenyl)-4-(1-hydroxyethyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone

1-[4-[3-(4-fluorophenyl)-4-(1-hydroxyethyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 162803835) has the molecular formula C19H22FN3O4 and a molecular weight of 375.40 g/mol. Its IUPAC name is 1-[4-[3-(4-fluorophenyl)-4-(1-hydroxyethyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(4-fluorophenyl)-4-(1-hydroxyethyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone
PubChem CID162803835
Molecular FormulaC19H22FN3O4
Molecular Weight375.40 g/mol
Exact Mass375.16
IUPAC Name1-[4-[3-(4-fluorophenyl)-4-(1-hydroxyethyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2onc(-c3ccc(F)cc3)c2C(C)O)CC1
InChIInChI=1S/C19H22FN3O4/c1-12(24)16-17(14-4-6-15(20)7-5-14)21-27-18(16)19(26)23-9-3-8-22(10-11-23)13(2)25/h4-7,12,24H,3,8-11H2,1-2H3
InChIKeyKMTXFAYGRPYSOG-UHFFFAOYSA-N
XLogP2.23
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[3-(4-fluorophenyl)-4-(1-hydroxyethyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[3-(4-chlorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 124877644
[3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 100630826
1-[4-[4-(1-hydroxyethyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 162981738
1-[4-[3-(4-chlorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazole-5-carbonyl]piperazin-1-yl]ethanone
CID 100631588
[3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 100630711
N-[1-[3-(4-fluorophenyl)-4-(1-hydroxyethyl)-1,2-oxazole-5-carbonyl]pyrrolidin-3-yl]acetamide
CID 162823890
1-[4-[3-(4-fluorophenyl)-5-(1-hydroxyethyl)-1,2-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 162913152
[3-(4-fluorophenyl)-4-(1-hydroxyethyl)-1,2-oxazol-5-yl]-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 162800426
[3-(4-chlorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 124877054
N-cyclohexyl-N-ethyl-3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazole-5-carboxamide
CID 100630418
3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-N-(2,2,2-trifluoroethyl)-1,2-oxazole-5-carboxamide
CID 100630633
3-(4-fluorophenyl)-4-(1-hydroxyethyl)-N-(1-phenylethyl)-1,2-oxazole-5-carboxamide
CID 162800225

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-fluorophenyl)-4-(1-hydroxyethyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[3-(4-fluorophenyl)-4-(1-hydroxyethyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone (CID 162803835) is 1-[4-[3-(4-fluorophenyl)-4-(1-hydroxyethyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-(4-fluorophenyl)-4-(1-hydroxyethyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-(4-fluorophenyl)-4-(1-hydroxyethyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C(=O)c2onc(-c3ccc(F)cc3)c2C(C)O)CC1.
What is the InChIKey of 1-[4-[3-(4-fluorophenyl)-4-(1-hydroxyethyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is KMTXFAYGRPYSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O4/c1-12(24)16-17(14-4-6-15(20)7-5-14)21-27-18(16)19(26)23-9-3-8-22(10-11-23)13(2)25/h4-7,12,24H,3,8-11H2,1-2H3.
What are the key properties of 1-[4-[3-(4-fluorophenyl)-4-(1-hydroxyethyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[3-(4-fluorophenyl)-4-(1-hydroxyethyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 375.40 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-fluorophenyl)-4-(1-hydroxyethyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 162803835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).