6-benzyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one

C15H17N3O2 — CID 23554833

IUPAC6-benzyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(Cc2ccccc2)CCc2ncoc21
InChIInChI=1S/C15H17N3O2/c1-16-13-14-12(17-10-20-14)7-8-18(15(13)19)9-11-5-3-2-4-6-11/h2-6,10,13,16H,7-9H2,1H3
InChIKeyAUBREPDEWHCYNT-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.52
Rot. Bonds3

About 6-benzyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one

6-benzyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (PubChem CID 23554833) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 6-benzyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name6-benzyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
PubChem CID23554833
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name6-benzyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(Cc2ccccc2)CCc2ncoc21
InChIInChI=1S/C15H17N3O2/c1-16-13-14-12(17-10-20-14)7-8-18(15(13)19)9-11-5-3-2-4-6-11/h2-6,10,13,16H,7-9H2,1H3
InChIKeyAUBREPDEWHCYNT-UHFFFAOYSA-N
XLogP1.52
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-benzyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one with MolForge

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Related Compounds

N-benzyl-6-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134807991
4-[(5-Cyclopropyl-1,3-oxazol-4-yl)carbonyl]-1-(4-fluorobenzyl)-2-isopropyl-1,4-diazepane
CID 56914991
1-[(5-Cyclopropyl-1,3-oxazol-4-yl)carbonyl]-4-(3-phenylpropyl)-1,4-diazepane
CID 70772243
6-[(2,3-difluorophenyl)methyl]-N-(2-methoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134810629
6-(cyclopentylmethyl)-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134810849
N-benzyl-6-[(3-methylphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134806561
N-benzyl-6-(cyclopentylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134807997
5-ethyl-N-[(3S)-5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide
CID 42527274
N-[1-(4-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-5-methyl-1,3-oxazole-4-carboxamide
CID 45202104
2-[(2R)-1-(5-methyl-1,3-oxazole-4-carbonyl)azepan-2-yl]-1-phenylethanone
CID 124588265
N-[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]-5-methyl-1,3-oxazole-4-carboxamide
CID 25373632
N-[(3R)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]-5-methyl-1,3-oxazole-4-carboxamide
CID 25373635

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The IUPAC name of 6-benzyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (CID 23554833) is 6-benzyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 6-benzyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The canonical SMILES for 6-benzyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is CNC1C(=O)N(Cc2ccccc2)CCc2ncoc21.
What is the InChIKey of 6-benzyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The InChIKey is AUBREPDEWHCYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-16-13-14-12(17-10-20-14)7-8-18(15(13)19)9-11-5-3-2-4-6-11/h2-6,10,13,16H,7-9H2,1H3.
What are the key properties of 6-benzyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
6-benzyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one has a molecular weight of 271.32 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 23554833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).