[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

C26H25F2NO6 — CID 67880277

IUPAC[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
SMILESCCOC(=O)Oc1cn2c3c(c(F)c(F)cc3c1=O)OC(C(C)(C)CCCOc1ccccc1)=C2
InChIInChI=1S/C26H25F2NO6/c1-4-32-25(31)34-19-14-29-15-20(26(2,3)11-8-12-33-16-9-6-5-7-10-16)35-24-21(28)18(27)13-17(22(24)29)23(19)30/h5-7,9-10,13-15H,4,8,11-12H2,1-3H3
InChIKeyPSPFZYSIQCOPNC-UHFFFAOYSA-N
MW485.48 g/mol
LogP5.89
Rot. Bonds8

About [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

[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 (PubChem CID 67880277) has the molecular formula C26H25F2NO6 and a molecular weight of 485.48 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID67880277
Molecular FormulaC26H25F2NO6
Molecular Weight485.48 g/mol
Exact Mass485.16
IUPAC Name[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
SMILESCCOC(=O)Oc1cn2c3c(c(F)c(F)cc3c1=O)OC(C(C)(C)CCCOc1ccccc1)=C2
InChIInChI=1S/C26H25F2NO6/c1-4-32-25(31)34-19-14-29-15-20(26(2,3)11-8-12-33-16-9-6-5-7-10-16)35-24-21(28)18(27)13-17(22(24)29)23(19)30/h5-7,9-10,13-15H,4,8,11-12H2,1-3H3
InChIKeyPSPFZYSIQCOPNC-UHFFFAOYSA-N
XLogP5.89
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.48
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
[1-(1-cyclopropylprop-2-enyl)-6,7,8-trifluoro-4-oxoquinolin-3-yl] ethyl carbonate
CID 67880279
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
ethyl (1-ethyl-6,8-difluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl) carbonate
CID 70471151
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
ethyl 2,2-difluoro-5-phenoxypentanoate
CID 163363293
diethyl 2-(3-ethoxycarbonyl-6,8-difluoro-4-oxo-1-phenylquinolin-7-yl)propanedioate
CID 22167213
[6,7,8-trifluoro-1-(4-methylphenyl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70471182
ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate
CID 23359023
ethyl 3-(4-phenoxyphenoxy)propyl carbonate
CID 10358376
2-phenoxyethyl 3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate
CID 54122616

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCOC(=O)Oc1cn2c3c(c(F)c(F)cc3c1=O)OC(C(C)(C)CCCOc1ccccc1)=C2.
What is the InChIKey of [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?
The InChIKey is PSPFZYSIQCOPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2NO6/c1-4-32-25(31)34-19-14-29-15-20(26(2,3)11-8-12-33-16-9-6-5-7-10-16)35-24-21(28)18(27)13-17(22(24)29)23(19)30/h5-7,9-10,13-15H,4,8,11-12H2,1-3H3.
What are the key properties of [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?
[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 has a molecular weight of 485.48 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 67880277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).