(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

C29H25FN2O7 — CID 58426760

IUPAC(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
SMILESCCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@](C)(C(=O)O)O3
InChIInChI=1S/C29H25FN2O7/c1-3-37-27(34)21-25(38-15-18-7-5-4-6-8-18)22-23-24(39-29(2,28(35)36)16-32(23)26(21)33)19(14-31-22)13-17-9-11-20(30)12-10-17/h4-12,14H,3,13,15-16H2,1-2H3,(H,35,36)/t29-/m1/s1
InChIKeyYIGAIULBOHFZCU-GDLZYMKVSA-N
MW532.52 g/mol
LogP4.12
Rot. Bonds8

About (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

(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 (PubChem CID 58426760) has the molecular formula C29H25FN2O7 and a molecular weight of 532.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58426760
Molecular FormulaC29H25FN2O7
Molecular Weight532.52 g/mol
Exact Mass532.16
IUPAC Name(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
SMILESCCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@](C)(C(=O)O)O3
InChIInChI=1S/C29H25FN2O7/c1-3-37-27(34)21-25(38-15-18-7-5-4-6-8-18)22-23-24(39-29(2,28(35)36)16-32(23)26(21)33)19(14-31-22)13-17-9-11-20(30)12-10-17/h4-12,14H,3,13,15-16H2,1-2H3,(H,35,36)/t29-/m1/s1
InChIKeyYIGAIULBOHFZCU-GDLZYMKVSA-N
XLogP4.12
TPSA116.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.52
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@](C)(C(=O)O)O3.
What is the InChIKey of (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?
The InChIKey is YIGAIULBOHFZCU-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H25FN2O7/c1-3-37-27(34)21-25(38-15-18-7-5-4-6-8-18)22-23-24(39-29(2,28(35)36)16-32(23)26(21)33)19(14-31-22)13-17-9-11-20(30)12-10-17/h4-12,14H,3,13,15-16H2,1-2H3,(H,35,36)/t29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 532.52 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58426760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).