8-[(4-fluorophenyl)methyl]-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one

C20H17FN2O2 — CID 118103552

IUPAC8-[(4-fluorophenyl)methyl]-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one
SMILESO=C1OCC2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN12
InChIInChI=1S/C20H17FN2O2/c21-14-7-5-13(6-8-14)10-23-18-4-2-1-3-16(18)17-9-15-12-25-20(24)22(15)11-19(17)23/h1-8,15H,9-12H2
InChIKeyQUCKSDQHANYGTD-UHFFFAOYSA-N
MW336.37 g/mol
LogP3.71
Rot. Bonds2

About 8-[(4-fluorophenyl)methyl]-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one

8-[(4-fluorophenyl)methyl]-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one (PubChem CID 118103552) has the molecular formula C20H17FN2O2 and a molecular weight of 336.37 g/mol. Its IUPAC name is 8-[(4-fluorophenyl)methyl]-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one.

Molecular Properties

Compound Name8-[(4-fluorophenyl)methyl]-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one
PubChem CID118103552
Molecular FormulaC20H17FN2O2
Molecular Weight336.37 g/mol
Exact Mass336.13
IUPAC Name8-[(4-fluorophenyl)methyl]-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one
SMILESO=C1OCC2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN12
InChIInChI=1S/C20H17FN2O2/c21-14-7-5-13(6-8-14)10-23-18-4-2-1-3-16(18)17-9-15-12-25-20(24)22(15)11-19(17)23/h1-8,15H,9-12H2
InChIKeyQUCKSDQHANYGTD-UHFFFAOYSA-N
XLogP3.71
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-fluorophenyl)methyl]-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one?
The IUPAC name of 8-[(4-fluorophenyl)methyl]-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one (CID 118103552) is 8-[(4-fluorophenyl)methyl]-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one.
What is the SMILES notation for 8-[(4-fluorophenyl)methyl]-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one?
The canonical SMILES for 8-[(4-fluorophenyl)methyl]-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one is O=C1OCC2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN12.
What is the InChIKey of 8-[(4-fluorophenyl)methyl]-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one?
The InChIKey is QUCKSDQHANYGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O2/c21-14-7-5-13(6-8-14)10-23-18-4-2-1-3-16(18)17-9-15-12-25-20(24)22(15)11-19(17)23/h1-8,15H,9-12H2.
What are the key properties of 8-[(4-fluorophenyl)methyl]-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one?
8-[(4-fluorophenyl)methyl]-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one has a molecular weight of 336.37 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-fluorophenyl)methyl]-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one is sourced from PubChem (CID 118103552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).