(11R)-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C20H15FN2OS — CID 1207417

IUPAC(11R)-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESO=C1CSC2=NC3=C(CCc4ccccc43)[C@@H](c3ccc(F)cc3)N12
InChIInChI=1S/C20H15FN2OS/c21-14-8-5-13(6-9-14)19-16-10-7-12-3-1-2-4-15(12)18(16)22-20-23(19)17(24)11-25-20/h1-6,8-9,19H,7,10-11H2/t19-/m1/s1
InChIKeyKTYWJNIRCLRHPW-LJQANCHMSA-N
MW350.42 g/mol
LogP4.17
Rot. Bonds1

About (11R)-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(11R)-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 1207417) has the molecular formula C20H15FN2OS and a molecular weight of 350.42 g/mol. Its IUPAC name is (11R)-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

Molecular Properties

Compound Name(11R)-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
PubChem CID1207417
Molecular FormulaC20H15FN2OS
Molecular Weight350.42 g/mol
Exact Mass350.09
IUPAC Name(11R)-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESO=C1CSC2=NC3=C(CCc4ccccc43)[C@@H](c3ccc(F)cc3)N12
InChIInChI=1S/C20H15FN2OS/c21-14-8-5-13(6-9-14)19-16-10-7-12-3-1-2-4-15(12)18(16)22-20-23(19)17(24)11-25-20/h1-6,8-9,19H,7,10-11H2/t19-/m1/s1
InChIKeyKTYWJNIRCLRHPW-LJQANCHMSA-N
XLogP4.17
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (11R)-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one with MolForge

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Related Compounds

(11S)-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 1495124
(11R)-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 1495122
13-(4-chlorophenyl)-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene
CID 3724944
(11S,14R)-11-(4-chlorophenyl)-14-methyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 6552974
(5R,9E)-9-benzylidene-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 2323604
11-(4-fluorophenyl)-14-[(4-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23745502
(11S,14Z)-14-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124581450
11-(4-fluorophenyl)-14-[(2-prop-2-enoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23832512
(11S,14E)-11-(4-fluorophenyl)-14-[(1-prop-2-enylindol-3-yl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 2722392
(11S,14E)-14-[(3,5-diiodo-4-methoxyphenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124602646
(11R,14E)-14-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124603906
(11S,14Z)-11-(4-fluorophenyl)-14-[(3-iodo-4-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124531236

Frequently Asked Questions

What is the IUPAC name of (11R)-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The IUPAC name of (11R)-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 1207417) is (11R)-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.
What is the SMILES notation for (11R)-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The canonical SMILES for (11R)-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is O=C1CSC2=NC3=C(CCc4ccccc43)[C@@H](c3ccc(F)cc3)N12.
What is the InChIKey of (11R)-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The InChIKey is KTYWJNIRCLRHPW-LJQANCHMSA-N. The full InChI is InChI=1S/C20H15FN2OS/c21-14-8-5-13(6-9-14)19-16-10-7-12-3-1-2-4-15(12)18(16)22-20-23(19)17(24)11-25-20/h1-6,8-9,19H,7,10-11H2/t19-/m1/s1.
What are the key properties of (11R)-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
(11R)-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one has a molecular weight of 350.42 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is sourced from PubChem (CID 1207417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).