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

C14H16N4O2 — CID 23554531

IUPAC8-(methylamino)-6-(pyridin-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(Cc2ccncc2)CCc2ncoc21
InChIInChI=1S/C14H16N4O2/c1-15-12-13-11(17-9-20-13)4-7-18(14(12)19)8-10-2-5-16-6-3-10/h2-3,5-6,9,12,15H,4,7-8H2,1H3
InChIKeySEBWSMAMRRFBKD-UHFFFAOYSA-N
MW272.31 g/mol
LogP0.92
Rot. Bonds3

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

8-(methylamino)-6-(pyridin-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (PubChem CID 23554531) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 8-(methylamino)-6-(pyridin-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name8-(methylamino)-6-(pyridin-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
PubChem CID23554531
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name8-(methylamino)-6-(pyridin-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(Cc2ccncc2)CCc2ncoc21
InChIInChI=1S/C14H16N4O2/c1-15-12-13-11(17-9-20-13)4-7-18(14(12)19)8-10-2-5-16-6-3-10/h2-3,5-6,9,12,15H,4,7-8H2,1H3
InChIKeySEBWSMAMRRFBKD-UHFFFAOYSA-N
XLogP0.92
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}-N-(3-pyridinylmethyl)-1,3-oxazole-4-carboxamide
CID 29085707
6-[(2-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134805543
6-[(3-fluoro-5-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134808613
6-[(2-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134806921
N-phenyl-6-(pyridin-3-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134808600
6-(3-phenylpropyl)-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134806551
6-benzyl-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134806560
N-(2-{[(5-methyl-1,3-oxazol-4-yl)carbonyl]amino}ethyl)nicotinamide
CID 74231942
5-cyclopropyl-N-[(4S)-1-(pyridin-4-ylmethyl)azepan-4-yl]-1,3-oxazole-4-carboxamide
CID 96580545
N-[(4-tert-butyl-3-pyridinyl)methyl]-5-cyclopropyl-1,3-oxazole-4-carboxamide
CID 137997245
5-cyclopropyl-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1,3-oxazole-4-carboxamide
CID 74239454
5-cyclopropyl-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide
CID 97911093

Frequently Asked Questions

What is the IUPAC name of 8-(methylamino)-6-(pyridin-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The IUPAC name of 8-(methylamino)-6-(pyridin-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (CID 23554531) is 8-(methylamino)-6-(pyridin-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 8-(methylamino)-6-(pyridin-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The canonical SMILES for 8-(methylamino)-6-(pyridin-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is CNC1C(=O)N(Cc2ccncc2)CCc2ncoc21.
What is the InChIKey of 8-(methylamino)-6-(pyridin-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The InChIKey is SEBWSMAMRRFBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-15-12-13-11(17-9-20-13)4-7-18(14(12)19)8-10-2-5-16-6-3-10/h2-3,5-6,9,12,15H,4,7-8H2,1H3.
What are the key properties of 8-(methylamino)-6-(pyridin-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
8-(methylamino)-6-(pyridin-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one has a molecular weight of 272.31 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methylamino)-6-(pyridin-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 23554531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).