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

C18H17FN4O2 — CID 144918238

IUPAC4-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
SMILESO=C1CCCNCCOc2cc(F)cc(c2)-c2cnn3ccc1nc23
InChIInChI=1S/C18H17FN4O2/c19-13-8-12-9-14(10-13)25-7-5-20-4-1-2-17(24)16-3-6-23-18(22-16)15(12)11-21-23/h3,6,8-11,20H,1-2,4-5,7H2
InChIKeyZRKOACIODZBYTA-UHFFFAOYSA-N
MW340.36 g/mol
LogP2.48
Rot. Bonds

About 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

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 (PubChem CID 144918238) has the molecular formula C18H17FN4O2 and a molecular weight of 340.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID144918238
Molecular FormulaC18H17FN4O2
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC Name4-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
SMILESO=C1CCCNCCOc2cc(F)cc(c2)-c2cnn3ccc1nc23
InChIInChI=1S/C18H17FN4O2/c19-13-8-12-9-14(10-13)25-7-5-20-4-1-2-17(24)16-3-6-23-18(22-16)15(12)11-21-23/h3,6,8-11,20H,1-2,4-5,7H2
InChIKeyZRKOACIODZBYTA-UHFFFAOYSA-N
XLogP2.48
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCCNCCOc2cc(F)cc(c2)-c2cnn3ccc1nc23.
What is the InChIKey of 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?
The InChIKey is ZRKOACIODZBYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2/c19-13-8-12-9-14(10-13)25-7-5-20-4-1-2-17(24)16-3-6-23-18(22-16)15(12)11-21-23/h3,6,8-11,20H,1-2,4-5,7H2.
What are the key properties of 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?
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 has a molecular weight of 340.36 g/mol, XLogP of 2.48, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144918238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).