[4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenyl]methanol

C21H17N3O — CID 46224837

IUPAC[4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenyl]methanol
SMILESOCc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1
InChIInChI=1S/C21H17N3O/c25-12-13-5-7-14(8-6-13)20-17-11-23-21-19(17)16(9-10-22-21)15-3-1-2-4-18(15)24-20/h1-11,20,24-25H,12H2,(H,22,23)
InChIKeyNIBBSZDCZSIRFX-UHFFFAOYSA-N
MW327.39 g/mol
LogP4.24
Rot. Bonds2

About [4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenyl]methanol

[4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenyl]methanol (PubChem CID 46224837) has the molecular formula C21H17N3O and a molecular weight of 327.39 g/mol. Its IUPAC name is [4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenyl]methanol.

Molecular Properties

Compound Name[4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenyl]methanol
PubChem CID46224837
Molecular FormulaC21H17N3O
Molecular Weight327.39 g/mol
Exact Mass327.14
IUPAC Name[4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenyl]methanol
SMILESOCc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1
InChIInChI=1S/C21H17N3O/c25-12-13-5-7-14(8-6-13)20-17-11-23-21-19(17)16(9-10-22-21)15-3-1-2-4-18(15)24-20/h1-11,20,24-25H,12H2,(H,22,23)
InChIKeyNIBBSZDCZSIRFX-UHFFFAOYSA-N
XLogP4.24
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenyl]methanol?
The IUPAC name of [4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenyl]methanol (CID 46224837) is [4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenyl]methanol.
What is the SMILES notation for [4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenyl]methanol?
The canonical SMILES for [4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenyl]methanol is OCc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1.
What is the InChIKey of [4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenyl]methanol?
The InChIKey is NIBBSZDCZSIRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O/c25-12-13-5-7-14(8-6-13)20-17-11-23-21-19(17)16(9-10-22-21)15-3-1-2-4-18(15)24-20/h1-11,20,24-25H,12H2,(H,22,23).
What are the key properties of [4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenyl]methanol?
[4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenyl]methanol has a molecular weight of 327.39 g/mol, XLogP of 4.24, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenyl]methanol is sourced from PubChem (CID 46224837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).