4-fluoro-7-oxa-10,13,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-14-one

C17H16FN5O2 — CID 118372844

IUPAC4-fluoro-7-oxa-10,13,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-14-one
SMILESO=C1NCCNCCOc2cc(F)cc(c2)-c2cnn3ccc1nc23
InChIInChI=1S/C17H16FN5O2/c18-12-7-11-8-13(9-12)25-6-4-19-2-3-20-17(24)15-1-5-23-16(22-15)14(11)10-21-23/h1,5,7-10,19H,2-4,6H2,(H,20,24)
InChIKeyZWENBCLIZALMLY-UHFFFAOYSA-N
MW341.35 g/mol
LogP1.25
Rot. Bonds

About 4-fluoro-7-oxa-10,13,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-14-one

4-fluoro-7-oxa-10,13,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-14-one (PubChem CID 118372844) has the molecular formula C17H16FN5O2 and a molecular weight of 341.35 g/mol. Its IUPAC name is 4-fluoro-7-oxa-10,13,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-14-one.

Molecular Properties

Compound Name4-fluoro-7-oxa-10,13,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-14-one
PubChem CID118372844
Molecular FormulaC17H16FN5O2
Molecular Weight341.35 g/mol
Exact Mass341.13
IUPAC Name4-fluoro-7-oxa-10,13,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-14-one
SMILESO=C1NCCNCCOc2cc(F)cc(c2)-c2cnn3ccc1nc23
InChIInChI=1S/C17H16FN5O2/c18-12-7-11-8-13(9-12)25-6-4-19-2-3-20-17(24)15-1-5-23-16(22-15)14(11)10-21-23/h1,5,7-10,19H,2-4,6H2,(H,20,24)
InChIKeyZWENBCLIZALMLY-UHFFFAOYSA-N
XLogP1.25
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-fluoro-7-oxa-10,13,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-14-one with MolForge

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Related Compounds

4-fluoro-7-oxa-10,18,19,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-14-one
CID 144918238
4,5-difluoro-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene
CID 136644706
14-imino-7-oxa-10,19,20,23-tetrazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaen-15-one
CID 144918208
(15R)-4-fluoro-7-oxa-11,17,21,22,25-pentazapentacyclo[16.5.2.12,6.011,15.021,24]hexacosa-1(24),2(26),3,5,18(25),19,22-heptaene
CID 137013977
7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
CID 136506212
3-fluoro-7-oxa-9,12,15,19,20,23-hexazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2,4,6(24),16(23),17,20-heptaene
CID 137210892
3-fluoro-7-oxa-13,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene
CID 137210898
6-fluoro-10-oxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 118265756
7-oxa-11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-9-one
CID 159906571
7-oxa-11,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene
CID 137006950
4-fluoro-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-11-one
CID 144702355
14-oxa-7,11,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene
CID 90451143

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-7-oxa-10,13,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-14-one?
The IUPAC name of 4-fluoro-7-oxa-10,13,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-14-one (CID 118372844) is 4-fluoro-7-oxa-10,13,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-14-one.
What is the SMILES notation for 4-fluoro-7-oxa-10,13,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-14-one?
The canonical SMILES for 4-fluoro-7-oxa-10,13,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-14-one is O=C1NCCNCCOc2cc(F)cc(c2)-c2cnn3ccc1nc23.
What is the InChIKey of 4-fluoro-7-oxa-10,13,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-14-one?
The InChIKey is ZWENBCLIZALMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O2/c18-12-7-11-8-13(9-12)25-6-4-19-2-3-20-17(24)15-1-5-23-16(22-15)14(11)10-21-23/h1,5,7-10,19H,2-4,6H2,(H,20,24).
What are the key properties of 4-fluoro-7-oxa-10,13,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-14-one?
4-fluoro-7-oxa-10,13,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-14-one has a molecular weight of 341.35 g/mol, XLogP of 1.25, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-7-oxa-10,13,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-14-one is sourced from PubChem (CID 118372844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).