[(7S)-7-tert-butyl-1,4-oxazepan-4-yl]-(2-methoxypyrimidin-5-yl)methanone

C15H23N3O3 — CID 164632953

IUPAC[(7S)-7-tert-butyl-1,4-oxazepan-4-yl]-(2-methoxypyrimidin-5-yl)methanone
SMILESCOc1ncc(C(=O)N2CCO[C@H](C(C)(C)C)CC2)cn1
InChIInChI=1S/C15H23N3O3/c1-15(2,3)12-5-6-18(7-8-21-12)13(19)11-9-16-14(20-4)17-10-11/h9-10,12H,5-8H2,1-4H3/t12-/m0/s1
InChIKeyGZOIENTWLLSBPY-LBPRGKRZSA-N
MW293.37 g/mol
LogP1.76
Rot. Bonds2

About [(7S)-7-tert-butyl-1,4-oxazepan-4-yl]-(2-methoxypyrimidin-5-yl)methanone

[(7S)-7-tert-butyl-1,4-oxazepan-4-yl]-(2-methoxypyrimidin-5-yl)methanone (PubChem CID 164632953) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is [(7S)-7-tert-butyl-1,4-oxazepan-4-yl]-(2-methoxypyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(7S)-7-tert-butyl-1,4-oxazepan-4-yl]-(2-methoxypyrimidin-5-yl)methanone
PubChem CID164632953
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name[(7S)-7-tert-butyl-1,4-oxazepan-4-yl]-(2-methoxypyrimidin-5-yl)methanone
SMILESCOc1ncc(C(=O)N2CCO[C@H](C(C)(C)C)CC2)cn1
InChIInChI=1S/C15H23N3O3/c1-15(2,3)12-5-6-18(7-8-21-12)13(19)11-9-16-14(20-4)17-10-11/h9-10,12H,5-8H2,1-4H3/t12-/m0/s1
InChIKeyGZOIENTWLLSBPY-LBPRGKRZSA-N
XLogP1.76
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(7S)-7-tert-butyl-1,4-oxazepan-4-yl]-(2-methoxypyrimidin-5-yl)methanone?
The IUPAC name of [(7S)-7-tert-butyl-1,4-oxazepan-4-yl]-(2-methoxypyrimidin-5-yl)methanone (CID 164632953) is [(7S)-7-tert-butyl-1,4-oxazepan-4-yl]-(2-methoxypyrimidin-5-yl)methanone.
What is the SMILES notation for [(7S)-7-tert-butyl-1,4-oxazepan-4-yl]-(2-methoxypyrimidin-5-yl)methanone?
The canonical SMILES for [(7S)-7-tert-butyl-1,4-oxazepan-4-yl]-(2-methoxypyrimidin-5-yl)methanone is COc1ncc(C(=O)N2CCO[C@H](C(C)(C)C)CC2)cn1.
What is the InChIKey of [(7S)-7-tert-butyl-1,4-oxazepan-4-yl]-(2-methoxypyrimidin-5-yl)methanone?
The InChIKey is GZOIENTWLLSBPY-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-15(2,3)12-5-6-18(7-8-21-12)13(19)11-9-16-14(20-4)17-10-11/h9-10,12H,5-8H2,1-4H3/t12-/m0/s1.
What are the key properties of [(7S)-7-tert-butyl-1,4-oxazepan-4-yl]-(2-methoxypyrimidin-5-yl)methanone?
[(7S)-7-tert-butyl-1,4-oxazepan-4-yl]-(2-methoxypyrimidin-5-yl)methanone has a molecular weight of 293.37 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-tert-butyl-1,4-oxazepan-4-yl]-(2-methoxypyrimidin-5-yl)methanone is sourced from PubChem (CID 164632953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).