17-phenylmethoxy-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene

C24H17N3O — CID 14783713

IUPAC17-phenylmethoxy-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
SMILESc1ccc(COc2ccc3c(c2)[nH]c2c3ncc3[nH]c4ccccc4c32)cc1
InChIInChI=1S/C24H17N3O/c1-2-6-15(7-3-1)14-28-16-10-11-18-20(12-16)27-24-22-17-8-4-5-9-19(17)26-21(22)13-25-23(18)24/h1-13,26-27H,14H2
InChIKeyLRKGLCIMHZWMMK-UHFFFAOYSA-N
MW363.42 g/mol
LogP5.93
Rot. Bonds3

About 17-phenylmethoxy-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene

17-phenylmethoxy-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene (PubChem CID 14783713) has the molecular formula C24H17N3O and a molecular weight of 363.42 g/mol. Its IUPAC name is 17-phenylmethoxy-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene.

Molecular Properties

Compound Name17-phenylmethoxy-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
PubChem CID14783713
Molecular FormulaC24H17N3O
Molecular Weight363.42 g/mol
Exact Mass363.14
IUPAC Name17-phenylmethoxy-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
SMILESc1ccc(COc2ccc3c(c2)[nH]c2c3ncc3[nH]c4ccccc4c32)cc1
InChIInChI=1S/C24H17N3O/c1-2-6-15(7-3-1)14-28-16-10-11-18-20(12-16)27-24-22-17-8-4-5-9-19(17)26-21(22)13-25-23(18)24/h1-13,26-27H,14H2
InChIKeyLRKGLCIMHZWMMK-UHFFFAOYSA-N
XLogP5.93
TPSA53.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.42
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 17-phenylmethoxy-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-phenylmethoxy-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
The IUPAC name of 17-phenylmethoxy-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene (CID 14783713) is 17-phenylmethoxy-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene.
What is the SMILES notation for 17-phenylmethoxy-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
The canonical SMILES for 17-phenylmethoxy-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene is c1ccc(COc2ccc3c(c2)[nH]c2c3ncc3[nH]c4ccccc4c32)cc1.
What is the InChIKey of 17-phenylmethoxy-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
The InChIKey is LRKGLCIMHZWMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O/c1-2-6-15(7-3-1)14-28-16-10-11-18-20(12-16)27-24-22-17-8-4-5-9-19(17)26-21(22)13-25-23(18)24/h1-13,26-27H,14H2.
What are the key properties of 17-phenylmethoxy-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
17-phenylmethoxy-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene has a molecular weight of 363.42 g/mol, XLogP of 5.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-phenylmethoxy-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene is sourced from PubChem (CID 14783713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).