(11S)-6-fluoro-11-methylspiro[10-oxa-2,8,13,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1,4(9),5,7,15(22),19-hexaene-3,1'-cyclopropane]-14-one

C19H20FN5O2 — CID 139553881

IUPAC(11S)-6-fluoro-11-methylspiro[10-oxa-2,8,13,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1,4(9),5,7,15(22),19-hexaene-3,1'-cyclopropane]-14-one
SMILESC[C@H]1CNC(=O)C2=C3N/C(=N\C4(CC4)c4cc(F)cnc4O1)C=CN3CC2
InChIInChI=1S/C19H20FN5O2/c1-11-9-21-17(26)13-2-6-25-7-3-15(23-16(13)25)24-19(4-5-19)14-8-12(20)10-22-18(14)27-11/h3,7-8,10-11H,2,4-6,9H2,1H3,(H,21,26)(H,23,24)/t11-/m0/s1
InChIKeyWWQWVRNYOVEXDT-NSHDSACASA-N
MW369.40 g/mol
LogP1.54
Rot. Bonds

About (11S)-6-fluoro-11-methylspiro[10-oxa-2,8,13,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1,4(9),5,7,15(22),19-hexaene-3,1'-cyclopropane]-14-one

(11S)-6-fluoro-11-methylspiro[10-oxa-2,8,13,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1,4(9),5,7,15(22),19-hexaene-3,1'-cyclopropane]-14-one (PubChem CID 139553881) has the molecular formula C19H20FN5O2 and a molecular weight of 369.40 g/mol. Its IUPAC name is (11S)-6-fluoro-11-methylspiro[10-oxa-2,8,13,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1,4(9),5,7,15(22),19-hexaene-3,1'-cyclopropane]-14-one.

Molecular Properties

Compound Name(11S)-6-fluoro-11-methylspiro[10-oxa-2,8,13,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1,4(9),5,7,15(22),19-hexaene-3,1'-cyclopropane]-14-one
PubChem CID139553881
Molecular FormulaC19H20FN5O2
Molecular Weight369.40 g/mol
Exact Mass369.16
IUPAC Name(11S)-6-fluoro-11-methylspiro[10-oxa-2,8,13,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1,4(9),5,7,15(22),19-hexaene-3,1'-cyclopropane]-14-one
SMILESC[C@H]1CNC(=O)C2=C3N/C(=N\C4(CC4)c4cc(F)cnc4O1)C=CN3CC2
InChIInChI=1S/C19H20FN5O2/c1-11-9-21-17(26)13-2-6-25-7-3-15(23-16(13)25)24-19(4-5-19)14-8-12(20)10-22-18(14)27-11/h3,7-8,10-11H,2,4-6,9H2,1H3,(H,21,26)(H,23,24)/t11-/m0/s1
InChIKeyWWQWVRNYOVEXDT-NSHDSACASA-N
XLogP1.54
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (11S)-6-fluoro-11-methylspiro[10-oxa-2,8,13,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1,4(9),5,7,15(22),19-hexaene-3,1'-cyclopropane]-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-6-fluoro-11-methylspiro[10-oxa-2,8,13,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1,4(9),5,7,15(22),19-hexaene-3,1'-cyclopropane]-14-one?
The IUPAC name of (11S)-6-fluoro-11-methylspiro[10-oxa-2,8,13,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1,4(9),5,7,15(22),19-hexaene-3,1'-cyclopropane]-14-one (CID 139553881) is (11S)-6-fluoro-11-methylspiro[10-oxa-2,8,13,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1,4(9),5,7,15(22),19-hexaene-3,1'-cyclopropane]-14-one.
What is the SMILES notation for (11S)-6-fluoro-11-methylspiro[10-oxa-2,8,13,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1,4(9),5,7,15(22),19-hexaene-3,1'-cyclopropane]-14-one?
The canonical SMILES for (11S)-6-fluoro-11-methylspiro[10-oxa-2,8,13,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1,4(9),5,7,15(22),19-hexaene-3,1'-cyclopropane]-14-one is C[C@H]1CNC(=O)C2=C3N/C(=N\C4(CC4)c4cc(F)cnc4O1)C=CN3CC2.
What is the InChIKey of (11S)-6-fluoro-11-methylspiro[10-oxa-2,8,13,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1,4(9),5,7,15(22),19-hexaene-3,1'-cyclopropane]-14-one?
The InChIKey is WWQWVRNYOVEXDT-NSHDSACASA-N. The full InChI is InChI=1S/C19H20FN5O2/c1-11-9-21-17(26)13-2-6-25-7-3-15(23-16(13)25)24-19(4-5-19)14-8-12(20)10-22-18(14)27-11/h3,7-8,10-11H,2,4-6,9H2,1H3,(H,21,26)(H,23,24)/t11-/m0/s1.
What are the key properties of (11S)-6-fluoro-11-methylspiro[10-oxa-2,8,13,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1,4(9),5,7,15(22),19-hexaene-3,1'-cyclopropane]-14-one?
(11S)-6-fluoro-11-methylspiro[10-oxa-2,8,13,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1,4(9),5,7,15(22),19-hexaene-3,1'-cyclopropane]-14-one has a molecular weight of 369.40 g/mol, XLogP of 1.54, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-6-fluoro-11-methylspiro[10-oxa-2,8,13,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1,4(9),5,7,15(22),19-hexaene-3,1'-cyclopropane]-14-one is sourced from PubChem (CID 139553881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).