6-(6-bicyclo[3.2.1]octanylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one

C48H73N9O6S — CID 91030813

IUPAC6-(6-bicyclo[3.2.1]octanylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(CC2CC3CCCC2C3)CCc2ncoc21.CNC1C(=O)N(CC2CCCCCC2)CCc2ncoc21.CNC1C(=O)N(CC2CCCCCS2)CCc2ncoc21
InChIInChI=1S/C17H25N3O2.C16H25N3O2.C15H23N3O2S/c1-18-15-16-14(19-10-22-16)5-6-20(17(15)21)9-13-8-11-3-2-4-12(13)7-11;1-17-14-15-13(18-11-21-15)8-9-19(16(14)20)10-12-6-4-2-3-5-7-12;1-16-13-14-12(17-10-20-14)6-7-18(15(13)19)9-11-5-3-2-4-8-21-11/h10-13,15,18H,2-9H2,1H3;11-12,14,17H,2-10H2,1H3;10-11,13,16H,2-9H2,1H3
InChIKeyFGBUFAUUYCFWMV-UHFFFAOYSA-N
MW904.24 g/mol
LogP6.43
Rot. Bonds9

About 6-(6-bicyclo[3.2.1]octanylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one

6-(6-bicyclo[3.2.1]octanylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (PubChem CID 91030813) has the molecular formula C48H73N9O6S and a molecular weight of 904.24 g/mol. Its IUPAC name is 6-(6-bicyclo[3.2.1]octanylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name6-(6-bicyclo[3.2.1]octanylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
PubChem CID91030813
Molecular FormulaC48H73N9O6S
Molecular Weight904.24 g/mol
Exact Mass903.54
IUPAC Name6-(6-bicyclo[3.2.1]octanylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(CC2CC3CCCC2C3)CCc2ncoc21.CNC1C(=O)N(CC2CCCCCC2)CCc2ncoc21.CNC1C(=O)N(CC2CCCCCS2)CCc2ncoc21
InChIInChI=1S/C17H25N3O2.C16H25N3O2.C15H23N3O2S/c1-18-15-16-14(19-10-22-16)5-6-20(17(15)21)9-13-8-11-3-2-4-12(13)7-11;1-17-14-15-13(18-11-21-15)8-9-19(16(14)20)10-12-6-4-2-3-5-7-12;1-16-13-14-12(17-10-20-14)6-7-18(15(13)19)9-11-5-3-2-4-8-21-11/h10-13,15,18H,2-9H2,1H3;11-12,14,17H,2-10H2,1H3;10-11,13,16H,2-9H2,1H3
InChIKeyFGBUFAUUYCFWMV-UHFFFAOYSA-N
XLogP6.43
TPSA175.11 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.24
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 6-(6-bicyclo[3.2.1]octanylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-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-(6-bicyclo[3.2.1]octanylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The IUPAC name of 6-(6-bicyclo[3.2.1]octanylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (CID 91030813) is 6-(6-bicyclo[3.2.1]octanylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 6-(6-bicyclo[3.2.1]octanylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The canonical SMILES for 6-(6-bicyclo[3.2.1]octanylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is CNC1C(=O)N(CC2CC3CCCC2C3)CCc2ncoc21.CNC1C(=O)N(CC2CCCCCC2)CCc2ncoc21.CNC1C(=O)N(CC2CCCCCS2)CCc2ncoc21.
What is the InChIKey of 6-(6-bicyclo[3.2.1]octanylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The InChIKey is FGBUFAUUYCFWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2.C16H25N3O2.C15H23N3O2S/c1-18-15-16-14(19-10-22-16)5-6-20(17(15)21)9-13-8-11-3-2-4-12(13)7-11;1-17-14-15-13(18-11-21-15)8-9-19(16(14)20)10-12-6-4-2-3-5-7-12;1-16-13-14-12(17-10-20-14)6-7-18(15(13)19)9-11-5-3-2-4-8-21-11/h10-13,15,18H,2-9H2,1H3;11-12,14,17H,2-10H2,1H3;10-11,13,16H,2-9H2,1H3.
What are the key properties of 6-(6-bicyclo[3.2.1]octanylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
6-(6-bicyclo[3.2.1]octanylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one has a molecular weight of 904.24 g/mol, XLogP of 6.43, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-bicyclo[3.2.1]octanylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;6-(cycloheptylmethyl)-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 91030813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).