15-fluoro-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-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

C21H16FN5O2S — CID 68591759

IUPAC15-fluoro-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-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(N4CCN(c5nccs5)CC4)nc3c3ccc(F)cc3c12
InChIInChI=1S/C21H16FN5O2S/c22-12-1-2-13-15(11-12)16-14(3-4-23-19(16)28)18-17(13)25-20(29-18)26-6-8-27(9-7-26)21-24-5-10-30-21/h1-5,10-11H,6-9H2,(H,23,28)
InChIKeyFDOOXDDCSBHFTQ-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.74
Rot. Bonds2

About 15-fluoro-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-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-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-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 68591759) has the molecular formula C21H16FN5O2S and a molecular weight of 421.46 g/mol. Its IUPAC name is 15-fluoro-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-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-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-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 CID68591759
Molecular FormulaC21H16FN5O2S
Molecular Weight421.46 g/mol
Exact Mass421.10
IUPAC Name15-fluoro-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-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(N4CCN(c5nccs5)CC4)nc3c3ccc(F)cc3c12
InChIInChI=1S/C21H16FN5O2S/c22-12-1-2-13-15(11-12)16-14(3-4-23-19(16)28)18-17(13)25-20(29-18)26-6-8-27(9-7-26)21-24-5-10-30-21/h1-5,10-11H,6-9H2,(H,23,28)
InChIKeyFDOOXDDCSBHFTQ-UHFFFAOYSA-N
XLogP3.74
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 15-fluoro-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-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-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-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 68591759) is 15-fluoro-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-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-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-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-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-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(N4CCN(c5nccs5)CC4)nc3c3ccc(F)cc3c12.
What is the InChIKey of 15-fluoro-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-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 FDOOXDDCSBHFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O2S/c22-12-1-2-13-15(11-12)16-14(3-4-23-19(16)28)18-17(13)25-20(29-18)26-6-8-27(9-7-26)21-24-5-10-30-21/h1-5,10-11H,6-9H2,(H,23,28).
What are the key properties of 15-fluoro-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-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-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-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 421.46 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-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 68591759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).