bis(6-(cycloheptylmethyl)-8-(methylamino)-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;bis(6-[(1,1-dioxothian-2-yl)methyl]-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

C89H136N18O16S3 — CID 91169085

IUPACbis(6-(cycloheptylmethyl)-8-(methylamino)-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;bis(6-[(1,1-dioxothian-2-yl)methyl]-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(CC2CCCC2)CCc2ncoc21.CNC1C(=O)N(CC2CCCCCC2)CCc2ncoc21.CNC1C(=O)N(CC2CCCCCC2)CCc2ncoc21.CNC1C(=O)N(CC2CCCCCS2)CCc2ncoc21.CNC1C(=O)N(CC2CCCCS2(=O)=O)CCc2ncoc21.CNC1C(=O)N(CC2CCCCS2(=O)=O)CCc2ncoc21
InChIInChI=1S/2C16H25N3O2.C15H23N3O2S.2C14H21N3O4S.C14H21N3O2/c2*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;2*1-15-12-13-11(16-9-21-13)5-6-17(14(12)18)8-10-4-2-3-7-22(10,19)20;1-15-12-13-11(16-9-19-13)6-7-17(14(12)18)8-10-4-2-3-5-10/h2*11-12,14,17H,2-10H2,1H3;10-11,13,16H,2-9H2,1H3;2*9-10,12,15H,2-8H2,1H3;9-10,12,15H,2-8H2,1H3
InChIKeySDSLMNMZJQAACI-UHFFFAOYSA-N
MW1810.38 g/mol
LogP8.66
Rot. Bonds18

About bis(6-(cycloheptylmethyl)-8-(methylamino)-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;bis(6-[(1,1-dioxothian-2-yl)methyl]-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

bis(6-(cycloheptylmethyl)-8-(methylamino)-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;bis(6-[(1,1-dioxothian-2-yl)methyl]-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 91169085) has the molecular formula C89H136N18O16S3 and a molecular weight of 1810.38 g/mol. Its IUPAC name is bis(6-(cycloheptylmethyl)-8-(methylamino)-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;bis(6-[(1,1-dioxothian-2-yl)methyl]-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 Namebis(6-(cycloheptylmethyl)-8-(methylamino)-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;bis(6-[(1,1-dioxothian-2-yl)methyl]-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 CID91169085
Molecular FormulaC89H136N18O16S3
Molecular Weight1810.38 g/mol
Exact Mass1808.95
IUPAC Namebis(6-(cycloheptylmethyl)-8-(methylamino)-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;bis(6-[(1,1-dioxothian-2-yl)methyl]-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(CC2CCCC2)CCc2ncoc21.CNC1C(=O)N(CC2CCCCCC2)CCc2ncoc21.CNC1C(=O)N(CC2CCCCCC2)CCc2ncoc21.CNC1C(=O)N(CC2CCCCCS2)CCc2ncoc21.CNC1C(=O)N(CC2CCCCS2(=O)=O)CCc2ncoc21.CNC1C(=O)N(CC2CCCCS2(=O)=O)CCc2ncoc21
InChIInChI=1S/2C16H25N3O2.C15H23N3O2S.2C14H21N3O4S.C14H21N3O2/c2*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;2*1-15-12-13-11(16-9-21-13)5-6-17(14(12)18)8-10-4-2-3-7-22(10,19)20;1-15-12-13-11(16-9-19-13)6-7-17(14(12)18)8-10-4-2-3-5-10/h2*11-12,14,17H,2-10H2,1H3;10-11,13,16H,2-9H2,1H3;2*9-10,12,15H,2-8H2,1H3;9-10,12,15H,2-8H2,1H3
InChIKeySDSLMNMZJQAACI-UHFFFAOYSA-N
XLogP8.66
TPSA418.50 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds18
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001810.38
LogP ≤ 58.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Analyze bis(6-(cycloheptylmethyl)-8-(methylamino)-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;bis(6-[(1,1-dioxothian-2-yl)methyl]-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 bis(6-(cycloheptylmethyl)-8-(methylamino)-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;bis(6-[(1,1-dioxothian-2-yl)methyl]-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 bis(6-(cycloheptylmethyl)-8-(methylamino)-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;bis(6-[(1,1-dioxothian-2-yl)methyl]-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 91169085) is bis(6-(cycloheptylmethyl)-8-(methylamino)-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;bis(6-[(1,1-dioxothian-2-yl)methyl]-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 bis(6-(cycloheptylmethyl)-8-(methylamino)-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;bis(6-[(1,1-dioxothian-2-yl)methyl]-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 bis(6-(cycloheptylmethyl)-8-(methylamino)-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;bis(6-[(1,1-dioxothian-2-yl)methyl]-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(CC2CCCC2)CCc2ncoc21.CNC1C(=O)N(CC2CCCCCC2)CCc2ncoc21.CNC1C(=O)N(CC2CCCCCC2)CCc2ncoc21.CNC1C(=O)N(CC2CCCCCS2)CCc2ncoc21.CNC1C(=O)N(CC2CCCCS2(=O)=O)CCc2ncoc21.CNC1C(=O)N(CC2CCCCS2(=O)=O)CCc2ncoc21.
What is the InChIKey of bis(6-(cycloheptylmethyl)-8-(methylamino)-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;bis(6-[(1,1-dioxothian-2-yl)methyl]-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 SDSLMNMZJQAACI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H25N3O2.C15H23N3O2S.2C14H21N3O4S.C14H21N3O2/c2*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;2*1-15-12-13-11(16-9-21-13)5-6-17(14(12)18)8-10-4-2-3-7-22(10,19)20;1-15-12-13-11(16-9-19-13)6-7-17(14(12)18)8-10-4-2-3-5-10/h2*11-12,14,17H,2-10H2,1H3;10-11,13,16H,2-9H2,1H3;2*9-10,12,15H,2-8H2,1H3;9-10,12,15H,2-8H2,1H3.
What are the key properties of bis(6-(cycloheptylmethyl)-8-(methylamino)-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;bis(6-[(1,1-dioxothian-2-yl)methyl]-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?
bis(6-(cycloheptylmethyl)-8-(methylamino)-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;bis(6-[(1,1-dioxothian-2-yl)methyl]-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 1810.38 g/mol, XLogP of 8.66, 18 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-(cycloheptylmethyl)-8-(methylamino)-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;bis(6-[(1,1-dioxothian-2-yl)methyl]-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 91169085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).