6-fluoro-2-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one

C17H16FN5O2 — CID 118256553

IUPAC6-fluoro-2-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one
SMILESCN1Cc2cc(F)ccc2OCCNC(=O)c2cnc3ccc1nn23
InChIInChI=1S/C17H16FN5O2/c1-22-10-11-8-12(18)2-3-14(11)25-7-6-19-17(24)13-9-20-15-4-5-16(22)21-23(13)15/h2-5,8-9H,6-7,10H2,1H3,(H,19,24)
InChIKeyXMQOCSTWSHBZGY-UHFFFAOYSA-N
MW341.35 g/mol
LogP1.63
Rot. Bonds

About 6-fluoro-2-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one

6-fluoro-2-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one (PubChem CID 118256553) has the molecular formula C17H16FN5O2 and a molecular weight of 341.35 g/mol. Its IUPAC name is 6-fluoro-2-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one.

Molecular Properties

Compound Name6-fluoro-2-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one
PubChem CID118256553
Molecular FormulaC17H16FN5O2
Molecular Weight341.35 g/mol
Exact Mass341.13
IUPAC Name6-fluoro-2-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one
SMILESCN1Cc2cc(F)ccc2OCCNC(=O)c2cnc3ccc1nn23
InChIInChI=1S/C17H16FN5O2/c1-22-10-11-8-12(18)2-3-14(11)25-7-6-19-17(24)13-9-20-15-4-5-16(22)21-23(13)15/h2-5,8-9H,6-7,10H2,1H3,(H,19,24)
InChIKeyXMQOCSTWSHBZGY-UHFFFAOYSA-N
XLogP1.63
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-fluoro-2-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one?
The IUPAC name of 6-fluoro-2-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one (CID 118256553) is 6-fluoro-2-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one.
What is the SMILES notation for 6-fluoro-2-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one?
The canonical SMILES for 6-fluoro-2-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one is CN1Cc2cc(F)ccc2OCCNC(=O)c2cnc3ccc1nn23.
What is the InChIKey of 6-fluoro-2-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one?
The InChIKey is XMQOCSTWSHBZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O2/c1-22-10-11-8-12(18)2-3-14(11)25-7-6-19-17(24)13-9-20-15-4-5-16(22)21-23(13)15/h2-5,8-9H,6-7,10H2,1H3,(H,19,24).
What are the key properties of 6-fluoro-2-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one?
6-fluoro-2-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one has a molecular weight of 341.35 g/mol, XLogP of 1.63, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methyl-10-oxa-2,13,17,21,22-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15,17,19-heptaen-14-one is sourced from PubChem (CID 118256553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).