[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methanone

C25H29ClFN3O4 — CID 95751752

IUPAC[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methanone
SMILESCC(C)(C)c1cnc(CN2CCCN(C(=O)c3ccc(COc4ccc(F)cc4Cl)o3)CC2)o1
InChIInChI=1S/C25H29ClFN3O4/c1-25(2,3)22-14-28-23(34-22)15-29-9-4-10-30(12-11-29)24(31)21-8-6-18(33-21)16-32-20-7-5-17(27)13-19(20)26/h5-8,13-14H,4,9-12,15-16H2,1-3H3
InChIKeyYNNCHPLOBFQPET-UHFFFAOYSA-N
MW489.98 g/mol
LogP5.28
Rot. Bonds6

About [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methanone

[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methanone (PubChem CID 95751752) has the molecular formula C25H29ClFN3O4 and a molecular weight of 489.98 g/mol. Its IUPAC name is [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methanone
PubChem CID95751752
Molecular FormulaC25H29ClFN3O4
Molecular Weight489.98 g/mol
Exact Mass489.18
IUPAC Name[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methanone
SMILESCC(C)(C)c1cnc(CN2CCCN(C(=O)c3ccc(COc4ccc(F)cc4Cl)o3)CC2)o1
InChIInChI=1S/C25H29ClFN3O4/c1-25(2,3)22-14-28-23(34-22)15-29-9-4-10-30(12-11-29)24(31)21-8-6-18(33-21)16-32-20-7-5-17(27)13-19(20)26/h5-8,13-14H,4,9-12,15-16H2,1-3H3
InChIKeyYNNCHPLOBFQPET-UHFFFAOYSA-N
XLogP5.28
TPSA71.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.98
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2,5-dichlorophenyl)methanone
CID 95751894
1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-chlorophenyl)ethanone
CID 95751934
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methanone
CID 19290960
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone
CID 19290971
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone
CID 19323472
methyl 4-[[5-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]furan-2-yl]methoxy]benzoate
CID 19290987
1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95751863
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-nitrophenyl)methanone
CID 95751871
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[1-[(4-chloro-3-methylphenoxy)methyl]pyrazol-3-yl]methanone
CID 95751693
[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329625
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 131918948
1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2,2-dimethylbutan-1-one
CID 95751939

Frequently Asked Questions

What is the IUPAC name of [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methanone?
The IUPAC name of [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methanone (CID 95751752) is [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methanone.
What is the SMILES notation for [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methanone?
The canonical SMILES for [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methanone is CC(C)(C)c1cnc(CN2CCCN(C(=O)c3ccc(COc4ccc(F)cc4Cl)o3)CC2)o1.
What is the InChIKey of [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methanone?
The InChIKey is YNNCHPLOBFQPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN3O4/c1-25(2,3)22-14-28-23(34-22)15-29-9-4-10-30(12-11-29)24(31)21-8-6-18(33-21)16-32-20-7-5-17(27)13-19(20)26/h5-8,13-14H,4,9-12,15-16H2,1-3H3.
What are the key properties of [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methanone?
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methanone has a molecular weight of 489.98 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]methanone is sourced from PubChem (CID 95751752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).