N-phenyl-11-oxa-13,15,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-14-amine

C19H12N4O — CID 14198963

IUPACN-phenyl-11-oxa-13,15,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-14-amine
SMILESc1ccc(Nc2nnc3c(n2)oc2ccc4ccccc4c23)cc1
InChIInChI=1S/C19H12N4O/c1-2-7-13(8-3-1)20-19-21-18-17(22-23-19)16-14-9-5-4-6-12(14)10-11-15(16)24-18/h1-11H,(H,20,21,23)
InChIKeyFNHUYPXZNIABOK-UHFFFAOYSA-N
MW312.33 g/mol
LogP4.67
Rot. Bonds2

About N-phenyl-11-oxa-13,15,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-14-amine

N-phenyl-11-oxa-13,15,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-14-amine (PubChem CID 14198963) has the molecular formula C19H12N4O and a molecular weight of 312.33 g/mol. Its IUPAC name is N-phenyl-11-oxa-13,15,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-14-amine.

Molecular Properties

Compound NameN-phenyl-11-oxa-13,15,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-14-amine
PubChem CID14198963
Molecular FormulaC19H12N4O
Molecular Weight312.33 g/mol
Exact Mass312.10
IUPAC NameN-phenyl-11-oxa-13,15,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-14-amine
SMILESc1ccc(Nc2nnc3c(n2)oc2ccc4ccccc4c23)cc1
InChIInChI=1S/C19H12N4O/c1-2-7-13(8-3-1)20-19-21-18-17(22-23-19)16-14-9-5-4-6-12(14)10-11-15(16)24-18/h1-11H,(H,20,21,23)
InChIKeyFNHUYPXZNIABOK-UHFFFAOYSA-N
XLogP4.67
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-phenyl-11-oxa-13,15,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-14-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-11-oxa-13,15,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-14-amine?
The IUPAC name of N-phenyl-11-oxa-13,15,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-14-amine (CID 14198963) is N-phenyl-11-oxa-13,15,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-14-amine.
What is the SMILES notation for N-phenyl-11-oxa-13,15,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-14-amine?
The canonical SMILES for N-phenyl-11-oxa-13,15,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-14-amine is c1ccc(Nc2nnc3c(n2)oc2ccc4ccccc4c23)cc1.
What is the InChIKey of N-phenyl-11-oxa-13,15,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-14-amine?
The InChIKey is FNHUYPXZNIABOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O/c1-2-7-13(8-3-1)20-19-21-18-17(22-23-19)16-14-9-5-4-6-12(14)10-11-15(16)24-18/h1-11H,(H,20,21,23).
What are the key properties of N-phenyl-11-oxa-13,15,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-14-amine?
N-phenyl-11-oxa-13,15,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-14-amine has a molecular weight of 312.33 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-11-oxa-13,15,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-14-amine is sourced from PubChem (CID 14198963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).