13-(7-methyloctyl)-11-oxa-13-azatetracyclo[7.5.1.05,15.010,12]pentadeca-1,3,5(15),6,8-pentaen-14-one

C22H27NO2 — CID 134462128

IUPAC13-(7-methyloctyl)-11-oxa-13-azatetracyclo[7.5.1.05,15.010,12]pentadeca-1,3,5(15),6,8-pentaen-14-one
SMILESCC(C)CCCCCCN1C(=O)c2cccc3cccc(c23)C2OC21
InChIInChI=1S/C22H27NO2/c1-15(2)9-5-3-4-6-14-23-21(24)18-13-8-11-16-10-7-12-17(19(16)18)20-22(23)25-20/h7-8,10-13,15,20,22H,3-6,9,14H2,1-2H3
InChIKeyZNBIWBWHLYZJGM-UHFFFAOYSA-N
MW337.46 g/mol
LogP5.30
Rot. Bonds7

About 13-(7-methyloctyl)-11-oxa-13-azatetracyclo[7.5.1.05,15.010,12]pentadeca-1,3,5(15),6,8-pentaen-14-one

13-(7-methyloctyl)-11-oxa-13-azatetracyclo[7.5.1.05,15.010,12]pentadeca-1,3,5(15),6,8-pentaen-14-one (PubChem CID 134462128) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 13-(7-methyloctyl)-11-oxa-13-azatetracyclo[7.5.1.05,15.010,12]pentadeca-1,3,5(15),6,8-pentaen-14-one.

Molecular Properties

Compound Name13-(7-methyloctyl)-11-oxa-13-azatetracyclo[7.5.1.05,15.010,12]pentadeca-1,3,5(15),6,8-pentaen-14-one
PubChem CID134462128
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name13-(7-methyloctyl)-11-oxa-13-azatetracyclo[7.5.1.05,15.010,12]pentadeca-1,3,5(15),6,8-pentaen-14-one
SMILESCC(C)CCCCCCN1C(=O)c2cccc3cccc(c23)C2OC21
InChIInChI=1S/C22H27NO2/c1-15(2)9-5-3-4-6-14-23-21(24)18-13-8-11-16-10-7-12-17(19(16)18)20-22(23)25-20/h7-8,10-13,15,20,22H,3-6,9,14H2,1-2H3
InChIKeyZNBIWBWHLYZJGM-UHFFFAOYSA-N
XLogP5.30
TPSA32.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.46
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-(7-methyloctyl)-11-oxa-13-azatetracyclo[7.5.1.05,15.010,12]pentadeca-1,3,5(15),6,8-pentaen-14-one?
The IUPAC name of 13-(7-methyloctyl)-11-oxa-13-azatetracyclo[7.5.1.05,15.010,12]pentadeca-1,3,5(15),6,8-pentaen-14-one (CID 134462128) is 13-(7-methyloctyl)-11-oxa-13-azatetracyclo[7.5.1.05,15.010,12]pentadeca-1,3,5(15),6,8-pentaen-14-one.
What is the SMILES notation for 13-(7-methyloctyl)-11-oxa-13-azatetracyclo[7.5.1.05,15.010,12]pentadeca-1,3,5(15),6,8-pentaen-14-one?
The canonical SMILES for 13-(7-methyloctyl)-11-oxa-13-azatetracyclo[7.5.1.05,15.010,12]pentadeca-1,3,5(15),6,8-pentaen-14-one is CC(C)CCCCCCN1C(=O)c2cccc3cccc(c23)C2OC21.
What is the InChIKey of 13-(7-methyloctyl)-11-oxa-13-azatetracyclo[7.5.1.05,15.010,12]pentadeca-1,3,5(15),6,8-pentaen-14-one?
The InChIKey is ZNBIWBWHLYZJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-15(2)9-5-3-4-6-14-23-21(24)18-13-8-11-16-10-7-12-17(19(16)18)20-22(23)25-20/h7-8,10-13,15,20,22H,3-6,9,14H2,1-2H3.
What are the key properties of 13-(7-methyloctyl)-11-oxa-13-azatetracyclo[7.5.1.05,15.010,12]pentadeca-1,3,5(15),6,8-pentaen-14-one?
13-(7-methyloctyl)-11-oxa-13-azatetracyclo[7.5.1.05,15.010,12]pentadeca-1,3,5(15),6,8-pentaen-14-one has a molecular weight of 337.46 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(7-methyloctyl)-11-oxa-13-azatetracyclo[7.5.1.05,15.010,12]pentadeca-1,3,5(15),6,8-pentaen-14-one is sourced from PubChem (CID 134462128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).