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

C17H15FN4O2 — CID 118265756

IUPAC6-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
SMILESO=C1NCCOc2ccc(F)cc2CCc2ccn3ncc1c3n2
InChIInChI=1S/C17H15FN4O2/c18-12-2-4-15-11(9-12)1-3-13-5-7-22-16(21-13)14(10-20-22)17(23)19-6-8-24-15/h2,4-5,7,9-10H,1,3,6,8H2,(H,19,23)
InChIKeyNRGMUAARPVCGPN-UHFFFAOYSA-N
MW326.33 g/mol
LogP1.78
Rot. Bonds

About 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

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 (PubChem CID 118265756) has the molecular formula C17H15FN4O2 and a molecular weight of 326.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID118265756
Molecular FormulaC17H15FN4O2
Molecular Weight326.33 g/mol
Exact Mass326.12
IUPAC Name6-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
SMILESO=C1NCCOc2ccc(F)cc2CCc2ccn3ncc1c3n2
InChIInChI=1S/C17H15FN4O2/c18-12-2-4-15-11(9-12)1-3-13-5-7-22-16(21-13)14(10-20-22)17(23)19-6-8-24-15/h2,4-5,7,9-10H,1,3,6,8H2,(H,19,23)
InChIKeyNRGMUAARPVCGPN-UHFFFAOYSA-N
XLogP1.78
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

5-fluoro-2-[(2R)-2-hydroxybutyl]-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one
CID 129067909
6-fluoro-2-methyl-10-oxa-2,13,15,18,19,22-hexazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaen-14-one
CID 139375298
6-fluoro-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 137284239
ethane;6-fluoro-12-(hydroxymethyl)-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 145224662
6-fluoro-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-11-carboxamide
CID 136953047
(9S)-14-fluoro-10-oxa-3,18,22,23,26-pentazapentacyclo[17.5.2.04,9.011,16.022,25]hexacosa-1(25),11(16),12,14,19(26),20,23-heptaen-2-one
CID 145224611
6-fluoro-2-methyl-10-thia-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 118265538
(3R,12R)-6-fluoro-3,12-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 136953043
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
6-fluoro-N-methyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-11-carboxamide
CID 145224624
6-fluoro-12-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
CID 145224737
6-fluoro-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaen-13-one
CID 155153459

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1NCCOc2ccc(F)cc2CCc2ccn3ncc1c3n2.
What is the InChIKey of 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?
The InChIKey is NRGMUAARPVCGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2/c18-12-2-4-15-11(9-12)1-3-13-5-7-22-16(21-13)14(10-20-22)17(23)19-6-8-24-15/h2,4-5,7,9-10H,1,3,6,8H2,(H,19,23).
What are the key properties of 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?
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 has a molecular weight of 326.33 g/mol, XLogP of 1.78, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118265756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).