(2-benzyl-6,7-difluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl) ethyl carbonate

C21H15F2NO5 — CID 67880301

IUPAC(2-benzyl-6,7-difluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl) ethyl carbonate
SMILESCCOC(=O)Oc1cn2c3c(c(F)c(F)cc3c1=O)OC=C2Cc1ccccc1
InChIInChI=1S/C21H15F2NO5/c1-2-27-21(26)29-16-10-24-13(8-12-6-4-3-5-7-12)11-28-20-17(23)15(22)9-14(18(20)24)19(16)25/h3-7,9-11H,2,8H2,1H3
InChIKeySPXHSXXUJVVUAH-UHFFFAOYSA-N
MW399.35 g/mol
LogP4.25
Rot. Bonds4

About (2-benzyl-6,7-difluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl) ethyl carbonate

(2-benzyl-6,7-difluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl) ethyl carbonate (PubChem CID 67880301) has the molecular formula C21H15F2NO5 and a molecular weight of 399.35 g/mol. Its IUPAC name is (2-benzyl-6,7-difluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl) ethyl carbonate.

Molecular Properties

Compound Name(2-benzyl-6,7-difluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl) ethyl carbonate
PubChem CID67880301
Molecular FormulaC21H15F2NO5
Molecular Weight399.35 g/mol
Exact Mass399.09
IUPAC Name(2-benzyl-6,7-difluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl) ethyl carbonate
SMILESCCOC(=O)Oc1cn2c3c(c(F)c(F)cc3c1=O)OC=C2Cc1ccccc1
InChIInChI=1S/C21H15F2NO5/c1-2-27-21(26)29-16-10-24-13(8-12-6-4-3-5-7-12)11-28-20-17(23)15(22)9-14(18(20)24)19(16)25/h3-7,9-11H,2,8H2,1H3
InChIKeySPXHSXXUJVVUAH-UHFFFAOYSA-N
XLogP4.25
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2-benzyl-6,7-difluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl) ethyl carbonate with MolForge

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Related Compounds

[6,7-difluoro-3-(2-methyl-5-phenoxypentan-2-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] ethyl carbonate
CID 67880277
ethyl 10,11-difluoro-14-oxo-5-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate
CID 11661700
14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid;ethyl 14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylate
CID 159165421
[1-(1-cyclopropylprop-2-enyl)-6,7,8-trifluoro-4-oxoquinolin-3-yl] ethyl carbonate
CID 67880279
diethyl 2-(3-ethoxycarbonyl-6,8-difluoro-4-oxo-1-phenylquinolin-7-yl)propanedioate
CID 22167213
ethyl (1-ethyl-6,8-difluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl) carbonate
CID 70471151
ethyl 1-[acetyl(methyl)amino]-6,7-difluoro-4-oxo-8-phenylmethoxyquinoline-3-carboxylate
CID 139603816
(6,7-difluoro-10-oxo-3-phenyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl) hydrogen carbonate
CID 67864779
[6,7,8-trifluoro-1-(4-methylphenyl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70471182
ethyl 7-fluoro-2-methylidene-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 10480187
ethyl 5-acetyl-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate
CID 134346950
10,11-difluoro-14-oxo-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid;ethyl 10,11-difluoro-14-oxo-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylate
CID 158317928

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-6,7-difluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl) ethyl carbonate?
The IUPAC name of (2-benzyl-6,7-difluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl) ethyl carbonate (CID 67880301) is (2-benzyl-6,7-difluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl) ethyl carbonate.
What is the SMILES notation for (2-benzyl-6,7-difluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl) ethyl carbonate?
The canonical SMILES for (2-benzyl-6,7-difluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl) ethyl carbonate is CCOC(=O)Oc1cn2c3c(c(F)c(F)cc3c1=O)OC=C2Cc1ccccc1.
What is the InChIKey of (2-benzyl-6,7-difluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl) ethyl carbonate?
The InChIKey is SPXHSXXUJVVUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2NO5/c1-2-27-21(26)29-16-10-24-13(8-12-6-4-3-5-7-12)11-28-20-17(23)15(22)9-14(18(20)24)19(16)25/h3-7,9-11H,2,8H2,1H3.
What are the key properties of (2-benzyl-6,7-difluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl) ethyl carbonate?
(2-benzyl-6,7-difluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl) ethyl carbonate has a molecular weight of 399.35 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-6,7-difluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl) ethyl carbonate is sourced from PubChem (CID 67880301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).