6-(cyclopentylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one

C54H80N12O10S — CID 90790661

IUPAC6-(cyclopentylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(CC2CCCC2)CCc2ncoc21.CNC1C(=O)N(CC2CCOC2)CCc2ncoc21.CNC1C(=O)N(CC2CCOCC2)CCc2ncoc21.CNC1C(=O)N(CC2CCSC2)CCc2ncoc21
InChIInChI=1S/C14H21N3O3.C14H21N3O2.C13H19N3O3.C13H19N3O2S/c1-15-12-13-11(16-9-20-13)2-5-17(14(12)18)8-10-3-6-19-7-4-10;1-15-12-13-11(16-9-19-13)6-7-17(14(12)18)8-10-4-2-3-5-10;1-14-11-12-10(15-8-19-12)2-4-16(13(11)17)6-9-3-5-18-7-9;1-14-11-12-10(15-8-18-12)2-4-16(13(11)17)6-9-3-5-19-7-9/h9-10,12,15H,2-8H2,1H3;9-10,12,15H,2-8H2,1H3;2*8-9,11,14H,2-7H2,1H3
InChIKeyNJJJCDWAIPPVOK-UHFFFAOYSA-N
MW1089.37 g/mol
LogP3.69
Rot. Bonds12

About 6-(cyclopentylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one

6-(cyclopentylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (PubChem CID 90790661) has the molecular formula C54H80N12O10S and a molecular weight of 1089.37 g/mol. Its IUPAC name is 6-(cyclopentylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name6-(cyclopentylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
PubChem CID90790661
Molecular FormulaC54H80N12O10S
Molecular Weight1089.37 g/mol
Exact Mass1088.58
IUPAC Name6-(cyclopentylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(CC2CCCC2)CCc2ncoc21.CNC1C(=O)N(CC2CCOC2)CCc2ncoc21.CNC1C(=O)N(CC2CCOCC2)CCc2ncoc21.CNC1C(=O)N(CC2CCSC2)CCc2ncoc21
InChIInChI=1S/C14H21N3O3.C14H21N3O2.C13H19N3O3.C13H19N3O2S/c1-15-12-13-11(16-9-20-13)2-5-17(14(12)18)8-10-3-6-19-7-4-10;1-15-12-13-11(16-9-19-13)6-7-17(14(12)18)8-10-4-2-3-5-10;1-14-11-12-10(15-8-19-12)2-4-16(13(11)17)6-9-3-5-18-7-9;1-14-11-12-10(15-8-18-12)2-4-16(13(11)17)6-9-3-5-19-7-9/h9-10,12,15H,2-8H2,1H3;9-10,12,15H,2-8H2,1H3;2*8-9,11,14H,2-7H2,1H3
InChIKeyNJJJCDWAIPPVOK-UHFFFAOYSA-N
XLogP3.69
TPSA251.94 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.37
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

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

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclopentylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The IUPAC name of 6-(cyclopentylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (CID 90790661) is 6-(cyclopentylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 6-(cyclopentylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The canonical SMILES for 6-(cyclopentylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is CNC1C(=O)N(CC2CCCC2)CCc2ncoc21.CNC1C(=O)N(CC2CCOC2)CCc2ncoc21.CNC1C(=O)N(CC2CCOCC2)CCc2ncoc21.CNC1C(=O)N(CC2CCSC2)CCc2ncoc21.
What is the InChIKey of 6-(cyclopentylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The InChIKey is NJJJCDWAIPPVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3.C14H21N3O2.C13H19N3O3.C13H19N3O2S/c1-15-12-13-11(16-9-20-13)2-5-17(14(12)18)8-10-3-6-19-7-4-10;1-15-12-13-11(16-9-19-13)6-7-17(14(12)18)8-10-4-2-3-5-10;1-14-11-12-10(15-8-19-12)2-4-16(13(11)17)6-9-3-5-18-7-9;1-14-11-12-10(15-8-18-12)2-4-16(13(11)17)6-9-3-5-19-7-9/h9-10,12,15H,2-8H2,1H3;9-10,12,15H,2-8H2,1H3;2*8-9,11,14H,2-7H2,1H3.
What are the key properties of 6-(cyclopentylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
6-(cyclopentylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one has a molecular weight of 1089.37 g/mol, XLogP of 3.69, 12 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopentylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxan-4-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(oxolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiolan-3-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 90790661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).