(9Z)-2-phenyl-16-phenylmethoxy-1,13,20-triazatetracyclo[11.7.1.03,8.015,20]henicosa-3,5,7,9,15,18-hexaene-14,17-dione

C31H27N3O3 — CID 164741391

IUPAC(9Z)-2-phenyl-16-phenylmethoxy-1,13,20-triazatetracyclo[11.7.1.03,8.015,20]henicosa-3,5,7,9,15,18-hexaene-14,17-dione
SMILESO=C1c2c(OCc3ccccc3)c(=O)ccn2N2CN1CC/C=C/c1ccccc1C2c1ccccc1
InChIInChI=1S/C31H27N3O3/c35-27-18-20-33-29(30(27)37-21-23-11-3-1-4-12-23)31(36)32-19-10-9-14-24-13-7-8-17-26(24)28(34(33)22-32)25-15-5-2-6-16-25/h1-9,11-18,20,28H,10,19,21-22H2/b14-9+
InChIKeyFVOAFJRFIBLNOB-NTEUORMPSA-N
MW489.58 g/mol
LogP4.99
Rot. Bonds4

About (9Z)-2-phenyl-16-phenylmethoxy-1,13,20-triazatetracyclo[11.7.1.03,8.015,20]henicosa-3,5,7,9,15,18-hexaene-14,17-dione

(9Z)-2-phenyl-16-phenylmethoxy-1,13,20-triazatetracyclo[11.7.1.03,8.015,20]henicosa-3,5,7,9,15,18-hexaene-14,17-dione (PubChem CID 164741391) has the molecular formula C31H27N3O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is (9Z)-2-phenyl-16-phenylmethoxy-1,13,20-triazatetracyclo[11.7.1.03,8.015,20]henicosa-3,5,7,9,15,18-hexaene-14,17-dione.

Molecular Properties

Compound Name(9Z)-2-phenyl-16-phenylmethoxy-1,13,20-triazatetracyclo[11.7.1.03,8.015,20]henicosa-3,5,7,9,15,18-hexaene-14,17-dione
PubChem CID164741391
Molecular FormulaC31H27N3O3
Molecular Weight489.58 g/mol
Exact Mass489.21
IUPAC Name(9Z)-2-phenyl-16-phenylmethoxy-1,13,20-triazatetracyclo[11.7.1.03,8.015,20]henicosa-3,5,7,9,15,18-hexaene-14,17-dione
SMILESO=C1c2c(OCc3ccccc3)c(=O)ccn2N2CN1CC/C=C/c1ccccc1C2c1ccccc1
InChIInChI=1S/C31H27N3O3/c35-27-18-20-33-29(30(27)37-21-23-11-3-1-4-12-23)31(36)32-19-10-9-14-24-13-7-8-17-26(24)28(34(33)22-32)25-15-5-2-6-16-25/h1-9,11-18,20,28H,10,19,21-22H2/b14-9+
InChIKeyFVOAFJRFIBLNOB-NTEUORMPSA-N
XLogP4.99
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (9Z)-2-phenyl-16-phenylmethoxy-1,13,20-triazatetracyclo[11.7.1.03,8.015,20]henicosa-3,5,7,9,15,18-hexaene-14,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9Z)-2-phenyl-16-phenylmethoxy-1,13,20-triazatetracyclo[11.7.1.03,8.015,20]henicosa-3,5,7,9,15,18-hexaene-14,17-dione?
The IUPAC name of (9Z)-2-phenyl-16-phenylmethoxy-1,13,20-triazatetracyclo[11.7.1.03,8.015,20]henicosa-3,5,7,9,15,18-hexaene-14,17-dione (CID 164741391) is (9Z)-2-phenyl-16-phenylmethoxy-1,13,20-triazatetracyclo[11.7.1.03,8.015,20]henicosa-3,5,7,9,15,18-hexaene-14,17-dione.
What is the SMILES notation for (9Z)-2-phenyl-16-phenylmethoxy-1,13,20-triazatetracyclo[11.7.1.03,8.015,20]henicosa-3,5,7,9,15,18-hexaene-14,17-dione?
The canonical SMILES for (9Z)-2-phenyl-16-phenylmethoxy-1,13,20-triazatetracyclo[11.7.1.03,8.015,20]henicosa-3,5,7,9,15,18-hexaene-14,17-dione is O=C1c2c(OCc3ccccc3)c(=O)ccn2N2CN1CC/C=C/c1ccccc1C2c1ccccc1.
What is the InChIKey of (9Z)-2-phenyl-16-phenylmethoxy-1,13,20-triazatetracyclo[11.7.1.03,8.015,20]henicosa-3,5,7,9,15,18-hexaene-14,17-dione?
The InChIKey is FVOAFJRFIBLNOB-NTEUORMPSA-N. The full InChI is InChI=1S/C31H27N3O3/c35-27-18-20-33-29(30(27)37-21-23-11-3-1-4-12-23)31(36)32-19-10-9-14-24-13-7-8-17-26(24)28(34(33)22-32)25-15-5-2-6-16-25/h1-9,11-18,20,28H,10,19,21-22H2/b14-9+.
What are the key properties of (9Z)-2-phenyl-16-phenylmethoxy-1,13,20-triazatetracyclo[11.7.1.03,8.015,20]henicosa-3,5,7,9,15,18-hexaene-14,17-dione?
(9Z)-2-phenyl-16-phenylmethoxy-1,13,20-triazatetracyclo[11.7.1.03,8.015,20]henicosa-3,5,7,9,15,18-hexaene-14,17-dione has a molecular weight of 489.58 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-2-phenyl-16-phenylmethoxy-1,13,20-triazatetracyclo[11.7.1.03,8.015,20]henicosa-3,5,7,9,15,18-hexaene-14,17-dione is sourced from PubChem (CID 164741391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).