ethyl 12-(4-fluorophenyl)-4-methyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate

C20H19FN2O3 — CID 54241853

IUPACethyl 12-(4-fluorophenyl)-4-methyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate
SMILESCCOC(=O)c1c(C)nc2c3c(ccn12)CCC(c1ccc(F)cc1)O3
InChIInChI=1S/C20H19FN2O3/c1-3-25-20(24)17-12(2)22-19-18-14(10-11-23(17)19)6-9-16(26-18)13-4-7-15(21)8-5-13/h4-5,7-8,10-11,16H,3,6,9H2,1-2H3
InChIKeyQQOQPWJLTSTELX-UHFFFAOYSA-N
MW354.38 g/mol
LogP4.02
Rot. Bonds3

About ethyl 12-(4-fluorophenyl)-4-methyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate

ethyl 12-(4-fluorophenyl)-4-methyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate (PubChem CID 54241853) has the molecular formula C20H19FN2O3 and a molecular weight of 354.38 g/mol. Its IUPAC name is ethyl 12-(4-fluorophenyl)-4-methyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate.

Molecular Properties

Compound Nameethyl 12-(4-fluorophenyl)-4-methyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate
PubChem CID54241853
Molecular FormulaC20H19FN2O3
Molecular Weight354.38 g/mol
Exact Mass354.14
IUPAC Nameethyl 12-(4-fluorophenyl)-4-methyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate
SMILESCCOC(=O)c1c(C)nc2c3c(ccn12)CCC(c1ccc(F)cc1)O3
InChIInChI=1S/C20H19FN2O3/c1-3-25-20(24)17-12(2)22-19-18-14(10-11-23(17)19)6-9-16(26-18)13-4-7-15(21)8-5-13/h4-5,7-8,10-11,16H,3,6,9H2,1-2H3
InChIKeyQQOQPWJLTSTELX-UHFFFAOYSA-N
XLogP4.02
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 12-(4-fluorophenyl)-4-methyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate with MolForge

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Related Compounds

3-(8-Methyl-2-imidazo[1,2-a]pyridinyl)-1-benzopyran-2-one
CID 767302
3-(7-Methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one
CID 830970
Ethyl 2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473601
Ethyl 6-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473602
Ethyl 7-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473603
Ethyl 8-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473604
Ethyl 2,3-dimethyl-9-phenyl-8,9-dihydro-7H-imidazo[1,2-a]pyrano[2,3-c]pyridine-6-carboxylate
CID 9946403
(9S)-N-Cyclopropyl-8,9-dihydro-2,3-dimethyl-9-phenyl-7H-imidazo[1,2-a]pyrano[2,3-c]pyridine-6-carboxamide
CID 11210639
(12S)-N,N,4,5-tetramethyl-12-(2-methylphenyl)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
CID 11245432
(12S)-N,N,4,5-tetramethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
CID 11450928
(12S)-12-(4-fluorophenyl)-N,N,4,5-tetramethyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
CID 11485439
7H-8,9-dihydropyrano[2,3c]imidazo[1,2-a]pyridine
CID 13338270

Frequently Asked Questions

What is the IUPAC name of ethyl 12-(4-fluorophenyl)-4-methyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate?
The IUPAC name of ethyl 12-(4-fluorophenyl)-4-methyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate (CID 54241853) is ethyl 12-(4-fluorophenyl)-4-methyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate.
What is the SMILES notation for ethyl 12-(4-fluorophenyl)-4-methyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate?
The canonical SMILES for ethyl 12-(4-fluorophenyl)-4-methyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate is CCOC(=O)c1c(C)nc2c3c(ccn12)CCC(c1ccc(F)cc1)O3.
What is the InChIKey of ethyl 12-(4-fluorophenyl)-4-methyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate?
The InChIKey is QQOQPWJLTSTELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3/c1-3-25-20(24)17-12(2)22-19-18-14(10-11-23(17)19)6-9-16(26-18)13-4-7-15(21)8-5-13/h4-5,7-8,10-11,16H,3,6,9H2,1-2H3.
What are the key properties of ethyl 12-(4-fluorophenyl)-4-methyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate?
ethyl 12-(4-fluorophenyl)-4-methyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate has a molecular weight of 354.38 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-(4-fluorophenyl)-4-methyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate is sourced from PubChem (CID 54241853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).