1-phenyl-14,15-dioxa-3,7,10-triazatetracyclo[10.2.1.02,10.04,9]pentadeca-2,4(9),5,7-tetraene

C16H13N3O2 — CID 3059095

IUPAC1-phenyl-14,15-dioxa-3,7,10-triazatetracyclo[10.2.1.02,10.04,9]pentadeca-2,4(9),5,7-tetraene
SMILESc1ccc(C23OCC(Cn4c2nc2ccncc24)O3)cc1
InChIInChI=1S/C16H13N3O2/c1-2-4-11(5-3-1)16-15-18-13-6-7-17-8-14(13)19(15)9-12(21-16)10-20-16/h1-8,12H,9-10H2
InChIKeyNZLLYHVAPHNCEW-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.06
Rot. Bonds1

About 1-phenyl-14,15-dioxa-3,7,10-triazatetracyclo[10.2.1.02,10.04,9]pentadeca-2,4(9),5,7-tetraene

1-phenyl-14,15-dioxa-3,7,10-triazatetracyclo[10.2.1.02,10.04,9]pentadeca-2,4(9),5,7-tetraene (PubChem CID 3059095) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-phenyl-14,15-dioxa-3,7,10-triazatetracyclo[10.2.1.02,10.04,9]pentadeca-2,4(9),5,7-tetraene.

Molecular Properties

Compound Name1-phenyl-14,15-dioxa-3,7,10-triazatetracyclo[10.2.1.02,10.04,9]pentadeca-2,4(9),5,7-tetraene
PubChem CID3059095
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name1-phenyl-14,15-dioxa-3,7,10-triazatetracyclo[10.2.1.02,10.04,9]pentadeca-2,4(9),5,7-tetraene
SMILESc1ccc(C23OCC(Cn4c2nc2ccncc24)O3)cc1
InChIInChI=1S/C16H13N3O2/c1-2-4-11(5-3-1)16-15-18-13-6-7-17-8-14(13)19(15)9-12(21-16)10-20-16/h1-8,12H,9-10H2
InChIKeyNZLLYHVAPHNCEW-UHFFFAOYSA-N
XLogP2.06
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-14,15-dioxa-3,7,10-triazatetracyclo[10.2.1.02,10.04,9]pentadeca-2,4(9),5,7-tetraene?
The IUPAC name of 1-phenyl-14,15-dioxa-3,7,10-triazatetracyclo[10.2.1.02,10.04,9]pentadeca-2,4(9),5,7-tetraene (CID 3059095) is 1-phenyl-14,15-dioxa-3,7,10-triazatetracyclo[10.2.1.02,10.04,9]pentadeca-2,4(9),5,7-tetraene.
What is the SMILES notation for 1-phenyl-14,15-dioxa-3,7,10-triazatetracyclo[10.2.1.02,10.04,9]pentadeca-2,4(9),5,7-tetraene?
The canonical SMILES for 1-phenyl-14,15-dioxa-3,7,10-triazatetracyclo[10.2.1.02,10.04,9]pentadeca-2,4(9),5,7-tetraene is c1ccc(C23OCC(Cn4c2nc2ccncc24)O3)cc1.
What is the InChIKey of 1-phenyl-14,15-dioxa-3,7,10-triazatetracyclo[10.2.1.02,10.04,9]pentadeca-2,4(9),5,7-tetraene?
The InChIKey is NZLLYHVAPHNCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-2-4-11(5-3-1)16-15-18-13-6-7-17-8-14(13)19(15)9-12(21-16)10-20-16/h1-8,12H,9-10H2.
What are the key properties of 1-phenyl-14,15-dioxa-3,7,10-triazatetracyclo[10.2.1.02,10.04,9]pentadeca-2,4(9),5,7-tetraene?
1-phenyl-14,15-dioxa-3,7,10-triazatetracyclo[10.2.1.02,10.04,9]pentadeca-2,4(9),5,7-tetraene has a molecular weight of 279.30 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-14,15-dioxa-3,7,10-triazatetracyclo[10.2.1.02,10.04,9]pentadeca-2,4(9),5,7-tetraene is sourced from PubChem (CID 3059095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).