(8-naphthalen-1-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) acetate

C28H19NO3 — CID 10202072

IUPAC(8-naphthalen-1-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) acetate
SMILESCC(=O)OC1=C(c2cccc3ccccc23)Oc2cc3ccccc3cc2-n2cccc21
InChIInChI=1S/C28H19NO3/c1-18(30)31-28-24-14-7-15-29(24)25-16-20-9-2-3-10-21(20)17-26(25)32-27(28)23-13-6-11-19-8-4-5-12-22(19)23/h2-17H,1H3
InChIKeySTVDRIIZTGYIMM-UHFFFAOYSA-N
MW417.46 g/mol
LogP6.57
Rot. Bonds2

About (8-naphthalen-1-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) acetate

(8-naphthalen-1-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) acetate (PubChem CID 10202072) has the molecular formula C28H19NO3 and a molecular weight of 417.46 g/mol. Its IUPAC name is (8-naphthalen-1-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) acetate.

Molecular Properties

Compound Name(8-naphthalen-1-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) acetate
PubChem CID10202072
Molecular FormulaC28H19NO3
Molecular Weight417.46 g/mol
Exact Mass417.14
IUPAC Name(8-naphthalen-1-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) acetate
SMILESCC(=O)OC1=C(c2cccc3ccccc23)Oc2cc3ccccc3cc2-n2cccc21
InChIInChI=1S/C28H19NO3/c1-18(30)31-28-24-14-7-15-29(24)25-16-20-9-2-3-10-21(20)17-26(25)32-27(28)23-13-6-11-19-8-4-5-12-22(19)23/h2-17H,1H3
InChIKeySTVDRIIZTGYIMM-UHFFFAOYSA-N
XLogP6.57
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8-naphthalen-1-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8-naphthalen-1-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) acetate?
The IUPAC name of (8-naphthalen-1-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) acetate (CID 10202072) is (8-naphthalen-1-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) acetate.
What is the SMILES notation for (8-naphthalen-1-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) acetate?
The canonical SMILES for (8-naphthalen-1-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) acetate is CC(=O)OC1=C(c2cccc3ccccc23)Oc2cc3ccccc3cc2-n2cccc21.
What is the InChIKey of (8-naphthalen-1-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) acetate?
The InChIKey is STVDRIIZTGYIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19NO3/c1-18(30)31-28-24-14-7-15-29(24)25-16-20-9-2-3-10-21(20)17-26(25)32-27(28)23-13-6-11-19-8-4-5-12-22(19)23/h2-17H,1H3.
What are the key properties of (8-naphthalen-1-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) acetate?
(8-naphthalen-1-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) acetate has a molecular weight of 417.46 g/mol, XLogP of 6.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-naphthalen-1-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) acetate is sourced from PubChem (CID 10202072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).