14-[(4-fluorophenyl)methyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one

C20H16FN3O2 — CID 4886956

IUPAC14-[(4-fluorophenyl)methyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
SMILESO=c1c2oc3nc4c(cc3c2ncn1Cc1ccc(F)cc1)CCCC4
InChIInChI=1S/C20H16FN3O2/c21-14-7-5-12(6-8-14)10-24-11-22-17-15-9-13-3-1-2-4-16(13)23-19(15)26-18(17)20(24)25/h5-9,11H,1-4,10H2
InChIKeyFJXQQGZHFHEHAR-UHFFFAOYSA-N
MW349.37 g/mol
LogP3.60
Rot. Bonds2

About 14-[(4-fluorophenyl)methyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one

14-[(4-fluorophenyl)methyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one (PubChem CID 4886956) has the molecular formula C20H16FN3O2 and a molecular weight of 349.37 g/mol. Its IUPAC name is 14-[(4-fluorophenyl)methyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one.

Molecular Properties

Compound Name14-[(4-fluorophenyl)methyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
PubChem CID4886956
Molecular FormulaC20H16FN3O2
Molecular Weight349.37 g/mol
Exact Mass349.12
IUPAC Name14-[(4-fluorophenyl)methyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
SMILESO=c1c2oc3nc4c(cc3c2ncn1Cc1ccc(F)cc1)CCCC4
InChIInChI=1S/C20H16FN3O2/c21-14-7-5-12(6-8-14)10-24-11-22-17-15-9-13-3-1-2-4-16(13)23-19(15)26-18(17)20(24)25/h5-9,11H,1-4,10H2
InChIKeyFJXQQGZHFHEHAR-UHFFFAOYSA-N
XLogP3.60
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 14-[(4-fluorophenyl)methyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[(4-fluorophenyl)methyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one?
The IUPAC name of 14-[(4-fluorophenyl)methyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one (CID 4886956) is 14-[(4-fluorophenyl)methyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one.
What is the SMILES notation for 14-[(4-fluorophenyl)methyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one?
The canonical SMILES for 14-[(4-fluorophenyl)methyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one is O=c1c2oc3nc4c(cc3c2ncn1Cc1ccc(F)cc1)CCCC4.
What is the InChIKey of 14-[(4-fluorophenyl)methyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one?
The InChIKey is FJXQQGZHFHEHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O2/c21-14-7-5-12(6-8-14)10-24-11-22-17-15-9-13-3-1-2-4-16(13)23-19(15)26-18(17)20(24)25/h5-9,11H,1-4,10H2.
What are the key properties of 14-[(4-fluorophenyl)methyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one?
14-[(4-fluorophenyl)methyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one has a molecular weight of 349.37 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[(4-fluorophenyl)methyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one is sourced from PubChem (CID 4886956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).