7-fluoro-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3(8),4,6,11,17,20-hexaene-16,19-dione

C32H28FN3O4 — CID 164741417

IUPAC7-fluoro-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3(8),4,6,11,17,20-hexaene-16,19-dione
SMILESO=C1c2c(OCc3ccccc3)c(=O)ccn2N2CN1CCC=CCOc1c(F)cccc1C2c1ccccc1
InChIInChI=1S/C32H28FN3O4/c33-26-16-10-15-25-28(24-13-6-2-7-14-24)36-22-34(18-8-3-9-20-39-30(25)26)32(38)29-31(27(37)17-19-35(29)36)40-21-23-11-4-1-5-12-23/h1-7,9-17,19,28H,8,18,20-22H2
InChIKeyNHRSRGRWVKMABU-UHFFFAOYSA-N
MW537.59 g/mol
LogP5.05
Rot. Bonds4

About 7-fluoro-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3(8),4,6,11,17,20-hexaene-16,19-dione

7-fluoro-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3(8),4,6,11,17,20-hexaene-16,19-dione (PubChem CID 164741417) has the molecular formula C32H28FN3O4 and a molecular weight of 537.59 g/mol. Its IUPAC name is 7-fluoro-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3(8),4,6,11,17,20-hexaene-16,19-dione.

Molecular Properties

Compound Name7-fluoro-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3(8),4,6,11,17,20-hexaene-16,19-dione
PubChem CID164741417
Molecular FormulaC32H28FN3O4
Molecular Weight537.59 g/mol
Exact Mass537.21
IUPAC Name7-fluoro-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3(8),4,6,11,17,20-hexaene-16,19-dione
SMILESO=C1c2c(OCc3ccccc3)c(=O)ccn2N2CN1CCC=CCOc1c(F)cccc1C2c1ccccc1
InChIInChI=1S/C32H28FN3O4/c33-26-16-10-15-25-28(24-13-6-2-7-14-24)36-22-34(18-8-3-9-20-39-30(25)26)32(38)29-31(27(37)17-19-35(29)36)40-21-23-11-4-1-5-12-23/h1-7,9-17,19,28H,8,18,20-22H2
InChIKeyNHRSRGRWVKMABU-UHFFFAOYSA-N
XLogP5.05
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-fluoro-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3(8),4,6,11,17,20-hexaene-16,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3(8),4,6,11,17,20-hexaene-16,19-dione?
The IUPAC name of 7-fluoro-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3(8),4,6,11,17,20-hexaene-16,19-dione (CID 164741417) is 7-fluoro-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3(8),4,6,11,17,20-hexaene-16,19-dione.
What is the SMILES notation for 7-fluoro-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3(8),4,6,11,17,20-hexaene-16,19-dione?
The canonical SMILES for 7-fluoro-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3(8),4,6,11,17,20-hexaene-16,19-dione is O=C1c2c(OCc3ccccc3)c(=O)ccn2N2CN1CCC=CCOc1c(F)cccc1C2c1ccccc1.
What is the InChIKey of 7-fluoro-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3(8),4,6,11,17,20-hexaene-16,19-dione?
The InChIKey is NHRSRGRWVKMABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN3O4/c33-26-16-10-15-25-28(24-13-6-2-7-14-24)36-22-34(18-8-3-9-20-39-30(25)26)32(38)29-31(27(37)17-19-35(29)36)40-21-23-11-4-1-5-12-23/h1-7,9-17,19,28H,8,18,20-22H2.
What are the key properties of 7-fluoro-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3(8),4,6,11,17,20-hexaene-16,19-dione?
7-fluoro-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3(8),4,6,11,17,20-hexaene-16,19-dione has a molecular weight of 537.59 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3(8),4,6,11,17,20-hexaene-16,19-dione is sourced from PubChem (CID 164741417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).