(2,4-dimethyl-1,3-oxazol-5-yl)-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone

C20H24FN3O2 — CID 138809918

IUPAC(2,4-dimethyl-1,3-oxazol-5-yl)-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone
SMILESCc1nc(C)c(C(=O)N2CCCN(C/C=C/c3ccc(F)cc3)CC2)o1
InChIInChI=1S/C20H24FN3O2/c1-15-19(26-16(2)22-15)20(25)24-12-4-11-23(13-14-24)10-3-5-17-6-8-18(21)9-7-17/h3,5-9H,4,10-14H2,1-2H3/b5-3+
InChIKeyRSYMQJZTGUXMCR-HWKANZROSA-N
MW357.43 g/mol
LogP3.29
Rot. Bonds4

About (2,4-dimethyl-1,3-oxazol-5-yl)-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone

(2,4-dimethyl-1,3-oxazol-5-yl)-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone (PubChem CID 138809918) has the molecular formula C20H24FN3O2 and a molecular weight of 357.43 g/mol. Its IUPAC name is (2,4-dimethyl-1,3-oxazol-5-yl)-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethyl-1,3-oxazol-5-yl)-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone
PubChem CID138809918
Molecular FormulaC20H24FN3O2
Molecular Weight357.43 g/mol
Exact Mass357.19
IUPAC Name(2,4-dimethyl-1,3-oxazol-5-yl)-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone
SMILESCc1nc(C)c(C(=O)N2CCCN(C/C=C/c3ccc(F)cc3)CC2)o1
InChIInChI=1S/C20H24FN3O2/c1-15-19(26-16(2)22-15)20(25)24-12-4-11-23(13-14-24)10-3-5-17-6-8-18(21)9-7-17/h3,5-9H,4,10-14H2,1-2H3/b5-3+
InChIKeyRSYMQJZTGUXMCR-HWKANZROSA-N
XLogP3.29
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 138807579
(1-ethylpyrazol-4-yl)-[4-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone
CID 171146734
(1,3-dimethylpyrrolidin-3-yl)-[4-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone
CID 171146739
(5-fluoro-6-methyl-2-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 146074977
(2-methyl-1,3-oxazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 110702218
1-[4-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperazin-1-yl]ethanone
CID 110684804
[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,4-diazepan-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 134703759
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone
CID 23771045
[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 55667282
1-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepane
CID 91941402
(5-methyl-1,2-oxazol-3-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 1246806
(2-methylphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 755573

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1,3-oxazol-5-yl)-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2,4-dimethyl-1,3-oxazol-5-yl)-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone (CID 138809918) is (2,4-dimethyl-1,3-oxazol-5-yl)-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2,4-dimethyl-1,3-oxazol-5-yl)-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2,4-dimethyl-1,3-oxazol-5-yl)-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone is Cc1nc(C)c(C(=O)N2CCCN(C/C=C/c3ccc(F)cc3)CC2)o1.
What is the InChIKey of (2,4-dimethyl-1,3-oxazol-5-yl)-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is RSYMQJZTGUXMCR-HWKANZROSA-N. The full InChI is InChI=1S/C20H24FN3O2/c1-15-19(26-16(2)22-15)20(25)24-12-4-11-23(13-14-24)10-3-5-17-6-8-18(21)9-7-17/h3,5-9H,4,10-14H2,1-2H3/b5-3+.
What are the key properties of (2,4-dimethyl-1,3-oxazol-5-yl)-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone?
(2,4-dimethyl-1,3-oxazol-5-yl)-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 357.43 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1,3-oxazol-5-yl)-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 138809918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).