[(7S)-7-tert-butyl-1,4-oxazepan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone

C14H22N2O3 — CID 164632060

IUPAC[(7S)-7-tert-butyl-1,4-oxazepan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCc1ncoc1C(=O)N1CCO[C@H](C(C)(C)C)CC1
InChIInChI=1S/C14H22N2O3/c1-10-12(19-9-15-10)13(17)16-6-5-11(14(2,3)4)18-8-7-16/h9,11H,5-8H2,1-4H3/t11-/m0/s1
InChIKeyXJXLDPCOLRBQNR-NSHDSACASA-N
MW266.34 g/mol
LogP2.26
Rot. Bonds1

About [(7S)-7-tert-butyl-1,4-oxazepan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone

[(7S)-7-tert-butyl-1,4-oxazepan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (PubChem CID 164632060) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is [(7S)-7-tert-butyl-1,4-oxazepan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(7S)-7-tert-butyl-1,4-oxazepan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
PubChem CID164632060
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name[(7S)-7-tert-butyl-1,4-oxazepan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCc1ncoc1C(=O)N1CCO[C@H](C(C)(C)C)CC1
InChIInChI=1S/C14H22N2O3/c1-10-12(19-9-15-10)13(17)16-6-5-11(14(2,3)4)18-8-7-16/h9,11H,5-8H2,1-4H3/t11-/m0/s1
InChIKeyXJXLDPCOLRBQNR-NSHDSACASA-N
XLogP2.26
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(7S)-7-tert-butyl-1,4-oxazepan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone with MolForge

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Related Compounds

4-[(4-Methyl-1,3-oxazol-5-yl)carbonyl]-2-(4-methylpentyl)morpholine
CID 50975783
(2,4-Dimethyl-1,3-oxazol-5-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
CID 75423546
[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 97420222
1-{4-(Methoxymethyl)-8-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]dec-2-yl}-1-ethanone
CID 91922122
5-(4-Methyl-1,3-oxazole-5-carbonyl)-1,5-diazacycloundecan-2-one
CID 110201373
[(5aS,9aS)-1-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepin-8-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 124041502
[(5R)-9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 42515065
(3R)-3,4,4-trimethyl-1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-3-pyrrolidinol
CID 72864668
N-(3-ethoxy-2,2-dimethylcyclobutyl)-2,4-dimethyl-N-propyl-1,3-oxazole-5-carboxamide
CID 132360586
(4-methyl-1,3-oxazol-5-yl)-[(3R)-3-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone
CID 164636294
[3-(Cyclopropylmethoxymethyl)-4,4-difluoropiperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 124051178
4-[4-Fluoro-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-4-carbonyl]morpholine
CID 124078981

Frequently Asked Questions

What is the IUPAC name of [(7S)-7-tert-butyl-1,4-oxazepan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The IUPAC name of [(7S)-7-tert-butyl-1,4-oxazepan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (CID 164632060) is [(7S)-7-tert-butyl-1,4-oxazepan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [(7S)-7-tert-butyl-1,4-oxazepan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The canonical SMILES for [(7S)-7-tert-butyl-1,4-oxazepan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is Cc1ncoc1C(=O)N1CCO[C@H](C(C)(C)C)CC1.
What is the InChIKey of [(7S)-7-tert-butyl-1,4-oxazepan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The InChIKey is XJXLDPCOLRBQNR-NSHDSACASA-N. The full InChI is InChI=1S/C14H22N2O3/c1-10-12(19-9-15-10)13(17)16-6-5-11(14(2,3)4)18-8-7-16/h9,11H,5-8H2,1-4H3/t11-/m0/s1.
What are the key properties of [(7S)-7-tert-butyl-1,4-oxazepan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
[(7S)-7-tert-butyl-1,4-oxazepan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone has a molecular weight of 266.34 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-tert-butyl-1,4-oxazepan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 164632060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).