6-(1-bicyclo[2.2.1]heptanyl)-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;6-[(1,1-dioxothian-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one

C45H67N9O8S — CID 91381628

IUPAC6-(1-bicyclo[2.2.1]heptanyl)-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;6-[(1,1-dioxothian-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(C23CCC(CC2)C3)CCc2ncoc21.CNC1C(=O)N(CC2CCCCCC2)CCc2ncoc21.CNC1C(=O)N(CC2CCCCS2(=O)=O)CCc2ncoc21
InChIInChI=1S/C16H25N3O2.C15H21N3O2.C14H21N3O4S/c1-17-14-15-13(18-11-21-15)8-9-19(16(14)20)10-12-6-4-2-3-5-7-12;1-16-12-13-11(17-9-20-13)4-7-18(14(12)19)15-5-2-10(8-15)3-6-15;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/h11-12,14,17H,2-10H2,1H3;9-10,12,16H,2-8H2,1H3;9-10,12,15H,2-8H2,1H3
InChIKeyQYBCLPNYBCXZMV-UHFFFAOYSA-N
MW894.15 g/mol
LogP4.23
Rot. Bonds8

About 6-(1-bicyclo[2.2.1]heptanyl)-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;6-[(1,1-dioxothian-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one

6-(1-bicyclo[2.2.1]heptanyl)-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;6-[(1,1-dioxothian-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (PubChem CID 91381628) has the molecular formula C45H67N9O8S and a molecular weight of 894.15 g/mol. Its IUPAC name is 6-(1-bicyclo[2.2.1]heptanyl)-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;6-[(1,1-dioxothian-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name6-(1-bicyclo[2.2.1]heptanyl)-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;6-[(1,1-dioxothian-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
PubChem CID91381628
Molecular FormulaC45H67N9O8S
Molecular Weight894.15 g/mol
Exact Mass893.48
IUPAC Name6-(1-bicyclo[2.2.1]heptanyl)-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;6-[(1,1-dioxothian-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(C23CCC(CC2)C3)CCc2ncoc21.CNC1C(=O)N(CC2CCCCCC2)CCc2ncoc21.CNC1C(=O)N(CC2CCCCS2(=O)=O)CCc2ncoc21
InChIInChI=1S/C16H25N3O2.C15H21N3O2.C14H21N3O4S/c1-17-14-15-13(18-11-21-15)8-9-19(16(14)20)10-12-6-4-2-3-5-7-12;1-16-12-13-11(17-9-20-13)4-7-18(14(12)19)15-5-2-10(8-15)3-6-15;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/h11-12,14,17H,2-10H2,1H3;9-10,12,16H,2-8H2,1H3;9-10,12,15H,2-8H2,1H3
InChIKeyQYBCLPNYBCXZMV-UHFFFAOYSA-N
XLogP4.23
TPSA209.25 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.15
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 6-(1-bicyclo[2.2.1]heptanyl)-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;6-[(1,1-dioxothian-2-yl)methyl]-8-(methylamino)-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-(1-bicyclo[2.2.1]heptanyl)-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;6-[(1,1-dioxothian-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The IUPAC name of 6-(1-bicyclo[2.2.1]heptanyl)-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;6-[(1,1-dioxothian-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (CID 91381628) is 6-(1-bicyclo[2.2.1]heptanyl)-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;6-[(1,1-dioxothian-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 6-(1-bicyclo[2.2.1]heptanyl)-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;6-[(1,1-dioxothian-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The canonical SMILES for 6-(1-bicyclo[2.2.1]heptanyl)-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;6-[(1,1-dioxothian-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is CNC1C(=O)N(C23CCC(CC2)C3)CCc2ncoc21.CNC1C(=O)N(CC2CCCCCC2)CCc2ncoc21.CNC1C(=O)N(CC2CCCCS2(=O)=O)CCc2ncoc21.
What is the InChIKey of 6-(1-bicyclo[2.2.1]heptanyl)-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;6-[(1,1-dioxothian-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The InChIKey is QYBCLPNYBCXZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.C15H21N3O2.C14H21N3O4S/c1-17-14-15-13(18-11-21-15)8-9-19(16(14)20)10-12-6-4-2-3-5-7-12;1-16-12-13-11(17-9-20-13)4-7-18(14(12)19)15-5-2-10(8-15)3-6-15;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/h11-12,14,17H,2-10H2,1H3;9-10,12,16H,2-8H2,1H3;9-10,12,15H,2-8H2,1H3.
What are the key properties of 6-(1-bicyclo[2.2.1]heptanyl)-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;6-[(1,1-dioxothian-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
6-(1-bicyclo[2.2.1]heptanyl)-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;6-[(1,1-dioxothian-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one has a molecular weight of 894.15 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-bicyclo[2.2.1]heptanyl)-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;6-[(1,1-dioxothian-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 91381628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).