[3-tert-butyl-7-fluoro-6-(3-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate

C21H24FN3O5 — CID 67877757

IUPAC[3-tert-butyl-7-fluoro-6-(3-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate
SMILESCC1CN(c2c(F)cc3c(=O)c(OC(=O)O)cn4c3c2OC(C(C)(C)C)=C4)CCN1
InChIInChI=1S/C21H24FN3O5/c1-11-8-24(6-5-23-11)17-13(22)7-12-16-19(17)30-15(21(2,3)4)10-25(16)9-14(18(12)26)29-20(27)28/h7,9-11,23H,5-6,8H2,1-4H3,(H,27,28)
InChIKeyWQIFDZHTGWKJSK-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.23
Rot. Bonds2

About [3-tert-butyl-7-fluoro-6-(3-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate

[3-tert-butyl-7-fluoro-6-(3-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate (PubChem CID 67877757) has the molecular formula C21H24FN3O5 and a molecular weight of 417.44 g/mol. Its IUPAC name is [3-tert-butyl-7-fluoro-6-(3-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-tert-butyl-7-fluoro-6-(3-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate
PubChem CID67877757
Molecular FormulaC21H24FN3O5
Molecular Weight417.44 g/mol
Exact Mass417.17
IUPAC Name[3-tert-butyl-7-fluoro-6-(3-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate
SMILESCC1CN(c2c(F)cc3c(=O)c(OC(=O)O)cn4c3c2OC(C(C)(C)C)=C4)CCN1
InChIInChI=1S/C21H24FN3O5/c1-11-8-24(6-5-23-11)17-13(22)7-12-16-19(17)30-15(21(2,3)4)10-25(16)9-14(18(12)26)29-20(27)28/h7,9-11,23H,5-6,8H2,1-4H3,(H,27,28)
InChIKeyWQIFDZHTGWKJSK-UHFFFAOYSA-N
XLogP3.23
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [3-tert-butyl-7-fluoro-6-(3-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate with MolForge

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Launch Full Analysis

Related Compounds

[7-fluoro-6-(3-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate
CID 67877668
[8-chloro-1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70382579
(6,7-difluoro-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl) hydrogen carbonate;[7-fluoro-3-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate
CID 67865562
[6-chloro-1-cyclopropyl-8-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70412082
(2S)-6-fluoro-2-methyl-5-[(3R)-3-methylpiperazin-1-yl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid
CID 18649749
1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3948
8-chloro-1-ethyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14896557
[6,8-difluoro-1-(4-methylphenyl)-4-oxo-7-piperazin-1-ylquinolin-3-yl] hydrogen carbonate
CID 70471737
6-fluoro-5-(3-methylpiperazin-1-yl)-9-oxo-3-oxa-12-thia-14-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaene-10-carboxylic acid
CID 14390999
[7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(2-fluorophenyl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70471654
1-cyclopropyl-6-fluoro-8-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14052587
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrobromide
CID 140541872

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-7-fluoro-6-(3-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate?
The IUPAC name of [3-tert-butyl-7-fluoro-6-(3-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate (CID 67877757) is [3-tert-butyl-7-fluoro-6-(3-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate.
What is the SMILES notation for [3-tert-butyl-7-fluoro-6-(3-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate?
The canonical SMILES for [3-tert-butyl-7-fluoro-6-(3-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate is CC1CN(c2c(F)cc3c(=O)c(OC(=O)O)cn4c3c2OC(C(C)(C)C)=C4)CCN1.
What is the InChIKey of [3-tert-butyl-7-fluoro-6-(3-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate?
The InChIKey is WQIFDZHTGWKJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O5/c1-11-8-24(6-5-23-11)17-13(22)7-12-16-19(17)30-15(21(2,3)4)10-25(16)9-14(18(12)26)29-20(27)28/h7,9-11,23H,5-6,8H2,1-4H3,(H,27,28).
What are the key properties of [3-tert-butyl-7-fluoro-6-(3-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate?
[3-tert-butyl-7-fluoro-6-(3-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate has a molecular weight of 417.44 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-7-fluoro-6-(3-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate is sourced from PubChem (CID 67877757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).