15-fluoro-4-[3-(1,2,4-triazol-1-yl)propyl]-5-oxa-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one

C19H14FN5O2 — CID 11588604

IUPAC15-fluoro-4-[3-(1,2,4-triazol-1-yl)propyl]-5-oxa-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
SMILESO=c1[nH]ccc2c3oc(CCCn4cncn4)nc3c3ccc(F)cc3c12
InChIInChI=1S/C19H14FN5O2/c20-11-3-4-12-14(8-11)16-13(5-6-22-19(16)26)18-17(12)24-15(27-18)2-1-7-25-10-21-9-23-25/h3-6,8-10H,1-2,7H2,(H,22,26)
InChIKeySUDGRTKIBLWBGW-UHFFFAOYSA-N
MW363.35 g/mol
LogP3.19
Rot. Bonds4

About 15-fluoro-4-[3-(1,2,4-triazol-1-yl)propyl]-5-oxa-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one

15-fluoro-4-[3-(1,2,4-triazol-1-yl)propyl]-5-oxa-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one (PubChem CID 11588604) has the molecular formula C19H14FN5O2 and a molecular weight of 363.35 g/mol. Its IUPAC name is 15-fluoro-4-[3-(1,2,4-triazol-1-yl)propyl]-5-oxa-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one.

Molecular Properties

Compound Name15-fluoro-4-[3-(1,2,4-triazol-1-yl)propyl]-5-oxa-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
PubChem CID11588604
Molecular FormulaC19H14FN5O2
Molecular Weight363.35 g/mol
Exact Mass363.11
IUPAC Name15-fluoro-4-[3-(1,2,4-triazol-1-yl)propyl]-5-oxa-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
SMILESO=c1[nH]ccc2c3oc(CCCn4cncn4)nc3c3ccc(F)cc3c12
InChIInChI=1S/C19H14FN5O2/c20-11-3-4-12-14(8-11)16-13(5-6-22-19(16)26)18-17(12)24-15(27-18)2-1-7-25-10-21-9-23-25/h3-6,8-10H,1-2,7H2,(H,22,26)
InChIKeySUDGRTKIBLWBGW-UHFFFAOYSA-N
XLogP3.19
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 15-fluoro-4-[3-(1,2,4-triazol-1-yl)propyl]-5-oxa-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-fluoro-4-[3-(1,2,4-triazol-1-yl)propyl]-5-oxa-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
The IUPAC name of 15-fluoro-4-[3-(1,2,4-triazol-1-yl)propyl]-5-oxa-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one (CID 11588604) is 15-fluoro-4-[3-(1,2,4-triazol-1-yl)propyl]-5-oxa-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one.
What is the SMILES notation for 15-fluoro-4-[3-(1,2,4-triazol-1-yl)propyl]-5-oxa-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
The canonical SMILES for 15-fluoro-4-[3-(1,2,4-triazol-1-yl)propyl]-5-oxa-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one is O=c1[nH]ccc2c3oc(CCCn4cncn4)nc3c3ccc(F)cc3c12.
What is the InChIKey of 15-fluoro-4-[3-(1,2,4-triazol-1-yl)propyl]-5-oxa-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
The InChIKey is SUDGRTKIBLWBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5O2/c20-11-3-4-12-14(8-11)16-13(5-6-22-19(16)26)18-17(12)24-15(27-18)2-1-7-25-10-21-9-23-25/h3-6,8-10H,1-2,7H2,(H,22,26).
What are the key properties of 15-fluoro-4-[3-(1,2,4-triazol-1-yl)propyl]-5-oxa-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
15-fluoro-4-[3-(1,2,4-triazol-1-yl)propyl]-5-oxa-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one has a molecular weight of 363.35 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-4-[3-(1,2,4-triazol-1-yl)propyl]-5-oxa-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one is sourced from PubChem (CID 11588604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).