6-fluoro-3-(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

C17H16FN5O3 — CID 136953054

IUPAC6-fluoro-3-(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
SMILESO=C1NCCOc2ccc(F)cc2C(CO)Nc2ccn3ncc1c3n2
InChIInChI=1S/C17H16FN5O3/c18-10-1-2-14-11(7-10)13(9-24)21-15-3-5-23-16(22-15)12(8-20-23)17(25)19-4-6-26-14/h1-3,5,7-8,13,24H,4,6,9H2,(H,19,25)(H,21,22)
InChIKeyYDZVTFFLKUNUIU-UHFFFAOYSA-N
MW357.35 g/mol
LogP1.14
Rot. Bonds1

About 6-fluoro-3-(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

6-fluoro-3-(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 (PubChem CID 136953054) has the molecular formula C17H16FN5O3 and a molecular weight of 357.35 g/mol. Its IUPAC name is 6-fluoro-3-(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.

Molecular Properties

Compound Name6-fluoro-3-(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
PubChem CID136953054
Molecular FormulaC17H16FN5O3
Molecular Weight357.35 g/mol
Exact Mass357.12
IUPAC Name6-fluoro-3-(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
SMILESO=C1NCCOc2ccc(F)cc2C(CO)Nc2ccn3ncc1c3n2
InChIInChI=1S/C17H16FN5O3/c18-10-1-2-14-11(7-10)13(9-24)21-15-3-5-23-16(22-15)12(8-20-23)17(25)19-4-6-26-14/h1-3,5,7-8,13,24H,4,6,9H2,(H,19,25)(H,21,22)
InChIKeyYDZVTFFLKUNUIU-UHFFFAOYSA-N
XLogP1.14
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-fluoro-3-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(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?
The IUPAC name of 6-fluoro-3-(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 136953054) is 6-fluoro-3-(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.
What is the SMILES notation for 6-fluoro-3-(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?
The canonical SMILES for 6-fluoro-3-(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 is O=C1NCCOc2ccc(F)cc2C(CO)Nc2ccn3ncc1c3n2.
What is the InChIKey of 6-fluoro-3-(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?
The InChIKey is YDZVTFFLKUNUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O3/c18-10-1-2-14-11(7-10)13(9-24)21-15-3-5-23-16(22-15)12(8-20-23)17(25)19-4-6-26-14/h1-3,5,7-8,13,24H,4,6,9H2,(H,19,25)(H,21,22).
What are the key properties of 6-fluoro-3-(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?
6-fluoro-3-(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 has a molecular weight of 357.35 g/mol, XLogP of 1.14, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(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 is sourced from PubChem (CID 136953054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).