(3,5-difluoro-2-pyridinyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone

C17H20F2N4O2 — CID 134709513

IUPAC(3,5-difluoro-2-pyridinyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1noc(C)c1CN1CCCN(C(=O)c2ncc(F)cc2F)CC1
InChIInChI=1S/C17H20F2N4O2/c1-11-14(12(2)25-21-11)10-22-4-3-5-23(7-6-22)17(24)16-15(19)8-13(18)9-20-16/h8-9H,3-7,10H2,1-2H3
InChIKeyLHRXJTOQMZCJGU-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.31
Rot. Bonds3

About (3,5-difluoro-2-pyridinyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone

(3,5-difluoro-2-pyridinyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 134709513) has the molecular formula C17H20F2N4O2 and a molecular weight of 350.37 g/mol. Its IUPAC name is (3,5-difluoro-2-pyridinyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3,5-difluoro-2-pyridinyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID134709513
Molecular FormulaC17H20F2N4O2
Molecular Weight350.37 g/mol
Exact Mass350.16
IUPAC Name(3,5-difluoro-2-pyridinyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1noc(C)c1CN1CCCN(C(=O)c2ncc(F)cc2F)CC1
InChIInChI=1S/C17H20F2N4O2/c1-11-14(12(2)25-21-11)10-22-4-3-5-23(7-6-22)17(24)16-15(19)8-13(18)9-20-16/h8-9H,3-7,10H2,1-2H3
InChIKeyLHRXJTOQMZCJGU-UHFFFAOYSA-N
XLogP2.31
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone
CID 110646601
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 146064499
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110646579
(5-bromothiophen-2-yl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 23800300
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 56816308
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 134703380
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-ethylbutan-1-one
CID 110646586
2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 110646606
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carboxylic acid
CID 66621937
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110646581
(2,5-dimethylfuran-3-yl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone;hydrochloride
CID 71782745
[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(3-fluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19492661

Frequently Asked Questions

What is the IUPAC name of (3,5-difluoro-2-pyridinyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3,5-difluoro-2-pyridinyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 134709513) is (3,5-difluoro-2-pyridinyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3,5-difluoro-2-pyridinyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3,5-difluoro-2-pyridinyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone is Cc1noc(C)c1CN1CCCN(C(=O)c2ncc(F)cc2F)CC1.
What is the InChIKey of (3,5-difluoro-2-pyridinyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is LHRXJTOQMZCJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O2/c1-11-14(12(2)25-21-11)10-22-4-3-5-23(7-6-22)17(24)16-15(19)8-13(18)9-20-16/h8-9H,3-7,10H2,1-2H3.
What are the key properties of (3,5-difluoro-2-pyridinyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
(3,5-difluoro-2-pyridinyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 350.37 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluoro-2-pyridinyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 134709513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).