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

C20H12FN3OS — CID 67375979

IUPAC15-fluoro-4-(pyridin-4-ylmethyl)-5-thia-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]ccc2c3sc(Cc4ccncc4)nc3c3ccc(F)cc3c12
InChIInChI=1S/C20H12FN3OS/c21-12-1-2-13-15(10-12)17-14(5-8-23-20(17)25)19-18(13)24-16(26-19)9-11-3-6-22-7-4-11/h1-8,10H,9H2,(H,23,25)
InChIKeyBOGQVOHYFHJPFA-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.42
Rot. Bonds2

About 15-fluoro-4-(pyridin-4-ylmethyl)-5-thia-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-(pyridin-4-ylmethyl)-5-thia-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 67375979) has the molecular formula C20H12FN3OS and a molecular weight of 361.40 g/mol. Its IUPAC name is 15-fluoro-4-(pyridin-4-ylmethyl)-5-thia-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-(pyridin-4-ylmethyl)-5-thia-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 CID67375979
Molecular FormulaC20H12FN3OS
Molecular Weight361.40 g/mol
Exact Mass361.07
IUPAC Name15-fluoro-4-(pyridin-4-ylmethyl)-5-thia-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]ccc2c3sc(Cc4ccncc4)nc3c3ccc(F)cc3c12
InChIInChI=1S/C20H12FN3OS/c21-12-1-2-13-15(10-12)17-14(5-8-23-20(17)25)19-18(13)24-16(26-19)9-11-3-6-22-7-4-11/h1-8,10H,9H2,(H,23,25)
InChIKeyBOGQVOHYFHJPFA-UHFFFAOYSA-N
XLogP4.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(pyridin-4-ylmethyl)-5-thia-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-(pyridin-4-ylmethyl)-5-thia-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 67375979) is 15-fluoro-4-(pyridin-4-ylmethyl)-5-thia-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-(pyridin-4-ylmethyl)-5-thia-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-(pyridin-4-ylmethyl)-5-thia-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]ccc2c3sc(Cc4ccncc4)nc3c3ccc(F)cc3c12.
What is the InChIKey of 15-fluoro-4-(pyridin-4-ylmethyl)-5-thia-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 BOGQVOHYFHJPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FN3OS/c21-12-1-2-13-15(10-12)17-14(5-8-23-20(17)25)19-18(13)24-16(26-19)9-11-3-6-22-7-4-11/h1-8,10H,9H2,(H,23,25).
What are the key properties of 15-fluoro-4-(pyridin-4-ylmethyl)-5-thia-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-(pyridin-4-ylmethyl)-5-thia-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 361.40 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-4-(pyridin-4-ylmethyl)-5-thia-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 67375979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).