12-benzyl-3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one

C16H12N2O3 — CID 14836198

IUPAC12-benzyl-3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one
SMILESO=C1COc2cccc3onc(c23)N1Cc1ccccc1
InChIInChI=1S/C16H12N2O3/c19-14-10-20-12-7-4-8-13-15(12)16(17-21-13)18(14)9-11-5-2-1-3-6-11/h1-8H,9-10H2
InChIKeyMYOIHTWVJONYOV-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.75
Rot. Bonds2

About 12-benzyl-3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one

12-benzyl-3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one (PubChem CID 14836198) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 12-benzyl-3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one.

Molecular Properties

Compound Name12-benzyl-3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one
PubChem CID14836198
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name12-benzyl-3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one
SMILESO=C1COc2cccc3onc(c23)N1Cc1ccccc1
InChIInChI=1S/C16H12N2O3/c19-14-10-20-12-7-4-8-13-15(12)16(17-21-13)18(14)9-11-5-2-1-3-6-11/h1-8H,9-10H2
InChIKeyMYOIHTWVJONYOV-UHFFFAOYSA-N
XLogP2.75
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-benzyl-3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one?
The IUPAC name of 12-benzyl-3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one (CID 14836198) is 12-benzyl-3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one.
What is the SMILES notation for 12-benzyl-3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one?
The canonical SMILES for 12-benzyl-3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one is O=C1COc2cccc3onc(c23)N1Cc1ccccc1.
What is the InChIKey of 12-benzyl-3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one?
The InChIKey is MYOIHTWVJONYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c19-14-10-20-12-7-4-8-13-15(12)16(17-21-13)18(14)9-11-5-2-1-3-6-11/h1-8H,9-10H2.
What are the key properties of 12-benzyl-3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one?
12-benzyl-3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one has a molecular weight of 280.28 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzyl-3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one is sourced from PubChem (CID 14836198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).