(4-fluorophenyl) 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepane-1-carboxylate

C20H22FN5O4 — CID 23798761

IUPAC(4-fluorophenyl) 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepane-1-carboxylate
SMILESCc1noc(C)c1-c1nc(CN2CCCN(C(=O)Oc3ccc(F)cc3)CC2)no1
InChIInChI=1S/C20H22FN5O4/c1-13-18(14(2)29-23-13)19-22-17(24-30-19)12-25-8-3-9-26(11-10-25)20(27)28-16-6-4-15(21)5-7-16/h4-7H,3,8-12H2,1-2H3
InChIKeyHPAFENUKRUGGHU-UHFFFAOYSA-N
MW415.43 g/mol
LogP3.19
Rot. Bonds4

About (4-fluorophenyl) 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepane-1-carboxylate

(4-fluorophenyl) 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepane-1-carboxylate (PubChem CID 23798761) has the molecular formula C20H22FN5O4 and a molecular weight of 415.43 g/mol. Its IUPAC name is (4-fluorophenyl) 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepane-1-carboxylate
PubChem CID23798761
Molecular FormulaC20H22FN5O4
Molecular Weight415.43 g/mol
Exact Mass415.17
IUPAC Name(4-fluorophenyl) 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepane-1-carboxylate
SMILESCc1noc(C)c1-c1nc(CN2CCCN(C(=O)Oc3ccc(F)cc3)CC2)no1
InChIInChI=1S/C20H22FN5O4/c1-13-18(14(2)29-23-13)19-22-17(24-30-19)12-25-8-3-9-26(11-10-25)20(27)28-16-6-4-15(21)5-7-16/h4-7H,3,8-12H2,1-2H3
InChIKeyHPAFENUKRUGGHU-UHFFFAOYSA-N
XLogP3.19
TPSA97.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4-fluorophenyl) 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepane-1-carbonyl]pyridine-3-carboxylate
CID 23940691
(2-chloro-3,4-dimethoxyphenyl)-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 3292870
[5-[[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 3759006
1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-2-[(E)-2-phenylethenyl]sulfonylethanone
CID 74224146
1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-3-[(Z)-2-phenylethenyl]sulfanylpropan-1-one
CID 74224354
1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-2-quinoxalin-2-ylsulfanylethanone
CID 3804350
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 3824056
ethyl 6-[[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepane-1-carbonyl]amino]hexanoate
CID 3699882
(4-fluorophenyl) piperidine-1-carboxylate
CID 895621
1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 42691830
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 23908180
ethyl 4-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 159893934

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of (4-fluorophenyl) 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepane-1-carboxylate (CID 23798761) is (4-fluorophenyl) 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for (4-fluorophenyl) 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepane-1-carboxylate is Cc1noc(C)c1-c1nc(CN2CCCN(C(=O)Oc3ccc(F)cc3)CC2)no1.
What is the InChIKey of (4-fluorophenyl) 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepane-1-carboxylate?
The InChIKey is HPAFENUKRUGGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O4/c1-13-18(14(2)29-23-13)19-22-17(24-30-19)12-25-8-3-9-26(11-10-25)20(27)28-16-6-4-15(21)5-7-16/h4-7H,3,8-12H2,1-2H3.
What are the key properties of (4-fluorophenyl) 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepane-1-carboxylate?
(4-fluorophenyl) 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepane-1-carboxylate has a molecular weight of 415.43 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 23798761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).