3-fluoro-8-methylidene-4-(1-methylpiperazin-2-yl)-6,11-dioxa-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione

C18H17FN4O4 — CID 54018668

IUPAC3-fluoro-8-methylidene-4-(1-methylpiperazin-2-yl)-6,11-dioxa-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione
SMILESC=C1COc2c(C3CNCCN3C)c(F)cc3c(=O)c4c(=O)[nH]oc4n1c23
InChIInChI=1S/C18H17FN4O4/c1-8-7-26-16-12(11-6-20-3-4-22(11)2)10(19)5-9-14(16)23(8)18-13(15(9)24)17(25)21-27-18/h5,11,20H,1,3-4,6-7H2,2H3,(H,21,25)
InChIKeyKXJMPIZURBKZBD-UHFFFAOYSA-N
MW372.36 g/mol
LogP1.01
Rot. Bonds1

About 3-fluoro-8-methylidene-4-(1-methylpiperazin-2-yl)-6,11-dioxa-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione

3-fluoro-8-methylidene-4-(1-methylpiperazin-2-yl)-6,11-dioxa-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione (PubChem CID 54018668) has the molecular formula C18H17FN4O4 and a molecular weight of 372.36 g/mol. Its IUPAC name is 3-fluoro-8-methylidene-4-(1-methylpiperazin-2-yl)-6,11-dioxa-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione.

Molecular Properties

Compound Name3-fluoro-8-methylidene-4-(1-methylpiperazin-2-yl)-6,11-dioxa-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione
PubChem CID54018668
Molecular FormulaC18H17FN4O4
Molecular Weight372.36 g/mol
Exact Mass372.12
IUPAC Name3-fluoro-8-methylidene-4-(1-methylpiperazin-2-yl)-6,11-dioxa-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione
SMILESC=C1COc2c(C3CNCCN3C)c(F)cc3c(=O)c4c(=O)[nH]oc4n1c23
InChIInChI=1S/C18H17FN4O4/c1-8-7-26-16-12(11-6-20-3-4-22(11)2)10(19)5-9-14(16)23(8)18-13(15(9)24)17(25)21-27-18/h5,11,20H,1,3-4,6-7H2,2H3,(H,21,25)
InChIKeyKXJMPIZURBKZBD-UHFFFAOYSA-N
XLogP1.01
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-fluoro-8-methylidene-4-(1-methylpiperazin-2-yl)-6,11-dioxa-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione with MolForge

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Related Compounds

9-cyclopropyl-6,8-difluoro-7-piperazin-1-yl-[1,2]oxazolo[5,4-b]quinoline-3,4-dione
CID 21294353
9-ethyl-6-fluoro-7-piperazin-1-yl-[1,2]oxazolo[5,4-b][1,8]naphthyridine-3,4-dione
CID 21294348
9-cyclopropyl-6-fluoro-7-thiomorpholin-2-yl-[1,2]oxazolo[5,4-b]quinoline-3,4-dione
CID 70439738
8-chloro-9-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-[1,2]oxazolo[5,4-b]quinoline-3,4-dione
CID 67935532
6-fluoro-9-(4-fluorophenyl)-7-(3-methylpiperazin-1-yl)-[1,2]oxazolo[5,4-b][1,8]naphthyridine-3,4-dione
CID 21294347
4-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-3-fluoro-8-methyl-6,11-dioxa-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione
CID 54128570
2-(1,3-benzodioxol-5-yl)-1-methylpiperazine
CID 70977935
7-(3-amino-4-methylpyrrolidin-1-yl)-8-chloro-9-(2,4-difluorophenyl)-6-fluoro-[1,2]oxazolo[5,4-b]quinoline-3,4-dione
CID 67935519
(2S)-2-(2-fluorophenyl)-1-methylpiperazine
CID 28804930
7-(4-aminocyclohexyl)-9-cyclopropyl-6-fluoro-[1,2]oxazolo[5,4-b]quinoline-3,4-dione
CID 19841264
2-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylpiperazine
CID 83325529
6-(1-methylpiperazin-2-yl)-3,4-dihydro-1H-quinolin-2-one
CID 82294809

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-8-methylidene-4-(1-methylpiperazin-2-yl)-6,11-dioxa-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione?
The IUPAC name of 3-fluoro-8-methylidene-4-(1-methylpiperazin-2-yl)-6,11-dioxa-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione (CID 54018668) is 3-fluoro-8-methylidene-4-(1-methylpiperazin-2-yl)-6,11-dioxa-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione.
What is the SMILES notation for 3-fluoro-8-methylidene-4-(1-methylpiperazin-2-yl)-6,11-dioxa-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione?
The canonical SMILES for 3-fluoro-8-methylidene-4-(1-methylpiperazin-2-yl)-6,11-dioxa-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione is C=C1COc2c(C3CNCCN3C)c(F)cc3c(=O)c4c(=O)[nH]oc4n1c23.
What is the InChIKey of 3-fluoro-8-methylidene-4-(1-methylpiperazin-2-yl)-6,11-dioxa-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione?
The InChIKey is KXJMPIZURBKZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O4/c1-8-7-26-16-12(11-6-20-3-4-22(11)2)10(19)5-9-14(16)23(8)18-13(15(9)24)17(25)21-27-18/h5,11,20H,1,3-4,6-7H2,2H3,(H,21,25).
What are the key properties of 3-fluoro-8-methylidene-4-(1-methylpiperazin-2-yl)-6,11-dioxa-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione?
3-fluoro-8-methylidene-4-(1-methylpiperazin-2-yl)-6,11-dioxa-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione has a molecular weight of 372.36 g/mol, XLogP of 1.01, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-8-methylidene-4-(1-methylpiperazin-2-yl)-6,11-dioxa-9,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14)-tetraene-13,15-dione is sourced from PubChem (CID 54018668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).