3-ethoxycarbonyl-8-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-11-carboxylic acid

C29H25FN2O6 — CID 91271886

IUPAC3-ethoxycarbonyl-8-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-11-carboxylic acid
SMILESCCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(C(=O)O)C3
InChIInChI=1S/C29H25FN2O6/c1-2-37-29(36)23-26(38-16-18-6-4-3-5-7-18)24-25-22(13-20(28(34)35)15-32(25)27(23)33)19(14-31-24)12-17-8-10-21(30)11-9-17/h3-11,14,20H,2,12-13,15-16H2,1H3,(H,34,35)
InChIKeyUITOZXZPRCRUHI-UHFFFAOYSA-N
MW516.53 g/mol
LogP4.14
Rot. Bonds8

About 3-ethoxycarbonyl-8-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-11-carboxylic acid

3-ethoxycarbonyl-8-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-11-carboxylic acid (PubChem CID 91271886) has the molecular formula C29H25FN2O6 and a molecular weight of 516.53 g/mol. Its IUPAC name is 3-ethoxycarbonyl-8-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-8-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-11-carboxylic acid
PubChem CID91271886
Molecular FormulaC29H25FN2O6
Molecular Weight516.53 g/mol
Exact Mass516.17
IUPAC Name3-ethoxycarbonyl-8-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-11-carboxylic acid
SMILESCCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(C(=O)O)C3
InChIInChI=1S/C29H25FN2O6/c1-2-37-29(36)23-26(38-16-18-6-4-3-5-7-18)24-25-22(13-20(28(34)35)15-32(25)27(23)33)19(14-31-24)12-17-8-10-21(30)11-9-17/h3-11,14,20H,2,12-13,15-16H2,1H3,(H,34,35)
InChIKeyUITOZXZPRCRUHI-UHFFFAOYSA-N
XLogP4.14
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.53
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-ethoxycarbonyl-8-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-11-carboxylic acid with MolForge

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Related Compounds

Ethyl 7-[(4-Fluorophenyl)methyl]-4-hydroxy-1-(2-methylpropyl)-2-oxo-1,2-dihydro-1,5-naphthyridine-3-carboxylate
CID 54729998
Ethyl 7-[(4-Fluorophenyl)methyl]-4-hydroxy-1-methyl-2-oxo-1,2-dihydro-1,5-naphthyridine-3-carboxylate
CID 54730000
Ethyl 1-(cyclopropylmethyl)-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate
CID 54729999
N-[2-(Benzyloxy)ethyl]-3-(4-fluorobenzyl)-10-hydroxy-8-oxo-5,6-dihydro-4H,8H-pyrazino[3,2,1-de][1,5]naphthyridine-9-carboxamide
CID 54748850
ethyl 8-bromo-1-[(2R)-2,3-dihydroxy-2-methylpropyl]-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate
CID 58426758
(3R)-11-ethoxycarbonyl-6-[(4-fluorophenyl)methyl]-3-methyl-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid
CID 58426760
Ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate
CID 58426777
Ethyl 4-benzoyloxy-7-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
CID 58882906
Ethyl 7-(4-fluorobenzyl)-4-hydroxy-2-oxo-1-[2-oxopyrrolidin-1-yl ethyl]-1,2-dihydro-1,5-naphthyridine-3-carboxylate
CID 58882907
Ethyl 7-[(3,4-difluorophenyl)methyl]-4-hydroxy-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
CID 58882913
Ethyl 1-[2-(dimethylamino)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,2-dihydro-1,5-naphthyridine-3-carboxylate
CID 58882926
Ethyl 4-hydroxy-1-methyl-2-oxo-7-[(2,4,6-trifluorophenyl)methyl]-1,5-naphthyridine-3-carboxylate
CID 58882939

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-8-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-11-carboxylic acid?
The IUPAC name of 3-ethoxycarbonyl-8-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-11-carboxylic acid (CID 91271886) is 3-ethoxycarbonyl-8-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-11-carboxylic acid.
What is the SMILES notation for 3-ethoxycarbonyl-8-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-11-carboxylic acid?
The canonical SMILES for 3-ethoxycarbonyl-8-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-11-carboxylic acid is CCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(C(=O)O)C3.
What is the InChIKey of 3-ethoxycarbonyl-8-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-11-carboxylic acid?
The InChIKey is UITOZXZPRCRUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O6/c1-2-37-29(36)23-26(38-16-18-6-4-3-5-7-18)24-25-22(13-20(28(34)35)15-32(25)27(23)33)19(14-31-24)12-17-8-10-21(30)11-9-17/h3-11,14,20H,2,12-13,15-16H2,1H3,(H,34,35).
What are the key properties of 3-ethoxycarbonyl-8-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-11-carboxylic acid?
3-ethoxycarbonyl-8-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-11-carboxylic acid has a molecular weight of 516.53 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-8-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-11-carboxylic acid is sourced from PubChem (CID 91271886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).