6-cyclohept-2-en-1-yl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one

C15H21N3O2 — CID 23554721

IUPAC6-cyclohept-2-en-1-yl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(C2C=CCCCC2)CCc2ncoc21
InChIInChI=1S/C15H21N3O2/c1-16-13-14-12(17-10-20-14)8-9-18(15(13)19)11-6-4-2-3-5-7-11/h4,6,10-11,13,16H,2-3,5,7-9H2,1H3
InChIKeyNWFVDAKOWKRYLE-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.82
Rot. Bonds2

About 6-cyclohept-2-en-1-yl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one

6-cyclohept-2-en-1-yl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (PubChem CID 23554721) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 6-cyclohept-2-en-1-yl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.

Molecular Properties

Compound Name6-cyclohept-2-en-1-yl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
PubChem CID23554721
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name6-cyclohept-2-en-1-yl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one
SMILESCNC1C(=O)N(C2C=CCCCC2)CCc2ncoc21
InChIInChI=1S/C15H21N3O2/c1-16-13-14-12(17-10-20-14)8-9-18(15(13)19)11-6-4-2-3-5-7-11/h4,6,10-11,13,16H,2-3,5,7-9H2,1H3
InChIKeyNWFVDAKOWKRYLE-UHFFFAOYSA-N
XLogP1.82
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohept-2-en-1-yl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The IUPAC name of 6-cyclohept-2-en-1-yl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one (CID 23554721) is 6-cyclohept-2-en-1-yl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one.
What is the SMILES notation for 6-cyclohept-2-en-1-yl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The canonical SMILES for 6-cyclohept-2-en-1-yl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is CNC1C(=O)N(C2C=CCCCC2)CCc2ncoc21.
What is the InChIKey of 6-cyclohept-2-en-1-yl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
The InChIKey is NWFVDAKOWKRYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-16-13-14-12(17-10-20-14)8-9-18(15(13)19)11-6-4-2-3-5-7-11/h4,6,10-11,13,16H,2-3,5,7-9H2,1H3.
What are the key properties of 6-cyclohept-2-en-1-yl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one?
6-cyclohept-2-en-1-yl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one has a molecular weight of 275.35 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohept-2-en-1-yl-8-(methylamino)-5,8-dihydro-4H-[1,3]oxazolo[4,5-d]azepin-7-one is sourced from PubChem (CID 23554721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).