[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone

C17H19N3O3 — CID 110645702

IUPAC[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
SMILESCc1cc(C(=O)N2CCCN(C(=O)c3ccccc3)CC2)no1
InChIInChI=1S/C17H19N3O3/c1-13-12-15(18-23-13)17(22)20-9-5-8-19(10-11-20)16(21)14-6-3-2-4-7-14/h2-4,6-7,12H,5,8-11H2,1H3
InChIKeyBCMIPPZWUIRYJI-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.97
Rot. Bonds2

About [4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone

[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone (PubChem CID 110645702) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is [4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
PubChem CID110645702
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
SMILESCc1cc(C(=O)N2CCCN(C(=O)c3ccccc3)CC2)no1
InChIInChI=1S/C17H19N3O3/c1-13-12-15(18-23-13)17(22)20-9-5-8-19(10-11-20)16(21)14-6-3-2-4-7-14/h2-4,6-7,12H,5,8-11H2,1H3
InChIKeyBCMIPPZWUIRYJI-UHFFFAOYSA-N
XLogP1.97
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110645725
(4-chlorophenyl)-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methanone
CID 51076533
(3-bromophenyl)-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methanone
CID 110328430
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110645731
[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 108569421
1,3-benzodioxol-5-yl-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110645745
methyl 4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 110645755
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 110645733
(5-methyl-1,2-oxazol-3-yl)-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110645762
6-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid
CID 138382841
1-(4-benzoyl-1,4-diazepan-1-yl)ethanone
CID 44603157
(2-methoxyphenyl)-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methanone
CID 110328432

Frequently Asked Questions

What is the IUPAC name of [4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone?
The IUPAC name of [4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone (CID 110645702) is [4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone?
The canonical SMILES for [4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone is Cc1cc(C(=O)N2CCCN(C(=O)c3ccccc3)CC2)no1.
What is the InChIKey of [4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone?
The InChIKey is BCMIPPZWUIRYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-13-12-15(18-23-13)17(22)20-9-5-8-19(10-11-20)16(21)14-6-3-2-4-7-14/h2-4,6-7,12H,5,8-11H2,1H3.
What are the key properties of [4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone?
[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone has a molecular weight of 313.36 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone is sourced from PubChem (CID 110645702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).