ethyl 2-benzyl-6,7,8-trifluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate

C21H16F3NO4 — CID 59003000

IUPACethyl 2-benzyl-6,7,8-trifluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate
SMILESCCOC(=O)c1cn2c3c(c(F)c(F)c(F)c3c1=O)OCC2Cc1ccccc1
InChIInChI=1S/C21H16F3NO4/c1-2-28-21(27)13-9-25-12(8-11-6-4-3-5-7-11)10-29-20-17(24)16(23)15(22)14(18(20)25)19(13)26/h3-7,9,12H,2,8,10H2,1H3
InChIKeyJBVNSIFGZJCMOI-UHFFFAOYSA-N
MW403.36 g/mol
LogP3.77
Rot. Bonds4

About ethyl 2-benzyl-6,7,8-trifluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate

ethyl 2-benzyl-6,7,8-trifluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate (PubChem CID 59003000) has the molecular formula C21H16F3NO4 and a molecular weight of 403.36 g/mol. Its IUPAC name is ethyl 2-benzyl-6,7,8-trifluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzyl-6,7,8-trifluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate
PubChem CID59003000
Molecular FormulaC21H16F3NO4
Molecular Weight403.36 g/mol
Exact Mass403.10
IUPAC Nameethyl 2-benzyl-6,7,8-trifluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate
SMILESCCOC(=O)c1cn2c3c(c(F)c(F)c(F)c3c1=O)OCC2Cc1ccccc1
InChIInChI=1S/C21H16F3NO4/c1-2-28-21(27)13-9-25-12(8-11-6-4-3-5-7-11)10-29-20-17(24)16(23)15(22)14(18(20)25)19(13)26/h3-7,9,12H,2,8,10H2,1H3
InChIKeyJBVNSIFGZJCMOI-UHFFFAOYSA-N
XLogP3.77
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze ethyl 2-benzyl-6,7,8-trifluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate 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

ethyl 6-cyclopropyl-7,8-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate
CID 15136244
ethyl 2-(chloromethyl)-6,7-difluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 13309009
ethyl 5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate
CID 67771319
ethyl (2S)-8-amino-7-fluoro-2-methyl-10-oxo-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 70670284
ethyl 1-cyclopropyl-5-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 23359004
diethyl 1-cyclopropyl-5,7,8-trifluoro-4-oxoquinoline-3,6-dicarboxylate
CID 10524013
ethyl 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 14127986
ethyl 14,15,16-trifluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate;14,15,16-trifluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylic acid
CID 159129126
ethyl 5-amino-1-benzyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 59002850
8-amino-7-fluoro-2-methyl-10-oxo-6-(3-phenylpropylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 59002918
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
ethyl (2S)-7-fluoro-6-iodo-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 90244338

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-6,7,8-trifluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate?
The IUPAC name of ethyl 2-benzyl-6,7,8-trifluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate (CID 59003000) is ethyl 2-benzyl-6,7,8-trifluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate.
What is the SMILES notation for ethyl 2-benzyl-6,7,8-trifluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate?
The canonical SMILES for ethyl 2-benzyl-6,7,8-trifluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate is CCOC(=O)c1cn2c3c(c(F)c(F)c(F)c3c1=O)OCC2Cc1ccccc1.
What is the InChIKey of ethyl 2-benzyl-6,7,8-trifluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate?
The InChIKey is JBVNSIFGZJCMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO4/c1-2-28-21(27)13-9-25-12(8-11-6-4-3-5-7-11)10-29-20-17(24)16(23)15(22)14(18(20)25)19(13)26/h3-7,9,12H,2,8,10H2,1H3.
What are the key properties of ethyl 2-benzyl-6,7,8-trifluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate?
ethyl 2-benzyl-6,7,8-trifluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate has a molecular weight of 403.36 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-6,7,8-trifluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate is sourced from PubChem (CID 59003000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).