(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3-methyl-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3R)-11-acetyl-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

C56H48F2N4O11 — CID 123323392

IUPAC(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3-methyl-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3R)-11-acetyl-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
SMILESCC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@](C)(C(=O)O)O3.CC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@](C)(CO)O3
InChIInChI=1S/C28H23FN2O6.C28H25FN2O5/c1-16(32)21-25(36-14-18-6-4-3-5-7-18)22-23-24(37-28(2,27(34)35)15-31(23)26(21)33)19(13-30-22)12-17-8-10-20(29)11-9-17;1-17(33)22-26(35-14-19-6-4-3-5-7-19)23-24-25(36-28(2,16-32)15-31(24)27(22)34)20(13-30-23)12-18-8-10-21(29)11-9-18/h3-11,13H,12,14-15H2,1-2H3,(H,34,35);3-11,13,32H,12,14-16H2,1-2H3/t2*28-/m11/s1
InChIKeyOOIRKNSYKCGCCH-NTQOWEGLSA-N
MW991.01 g/mol
LogP8.20
Rot. Bonds14

About (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3-methyl-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3R)-11-acetyl-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-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3-methyl-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3R)-11-acetyl-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 123323392) has the molecular formula C56H48F2N4O11 and a molecular weight of 991.01 g/mol. Its IUPAC name is (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3-methyl-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3R)-11-acetyl-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-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3-methyl-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3R)-11-acetyl-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 CID123323392
Molecular FormulaC56H48F2N4O11
Molecular Weight991.01 g/mol
Exact Mass990.33
IUPAC Name(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3-methyl-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3R)-11-acetyl-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
SMILESCC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@](C)(C(=O)O)O3.CC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@](C)(CO)O3
InChIInChI=1S/C28H23FN2O6.C28H25FN2O5/c1-16(32)21-25(36-14-18-6-4-3-5-7-18)22-23-24(37-28(2,27(34)35)15-31(23)26(21)33)19(13-30-22)12-17-8-10-20(29)11-9-17;1-17(33)22-26(35-14-19-6-4-3-5-7-19)23-24-25(36-28(2,16-32)15-31(24)27(22)34)20(13-30-23)12-18-8-10-21(29)11-9-18/h3-11,13H,12,14-15H2,1-2H3,(H,34,35);3-11,13,32H,12,14-16H2,1-2H3/t2*28-/m11/s1
InChIKeyOOIRKNSYKCGCCH-NTQOWEGLSA-N
XLogP8.20
TPSA198.37 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.01
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3-methyl-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3R)-11-acetyl-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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Related Compounds

3-(4-Fluorobenzyl)-10-hydroxy-5-(hydroxymethyl)-N-methyl-8-oxo-5,6-dihydro-8H-[1,4]oxazino[2,3,4-de][1,5]naphthyridine-9-carboxamide
CID 54748798
3-(4-Fluorobenzyl)-10-hydroxy-5-(hydroxymethyl)-N-(2-methoxyethyl)-8-oxo-5,6-dihydro-8H-[1,4]oxazino[2,3,4-de][1,5]naphthyridine-9-carboxamide
CID 54748800
3-(4-Fluorobenzyl)-10-hydroxy-N5,N5,N9-trimethyl-8-oxo-5,6-dihydro-8H-[1,4]oxazino[2,3,4-de][1,5]naphthyridine-5,9-dicarboxamide
CID 54748803
(5R)-3-(4-Fluorobenzyl)-10-hydroxy-N,N'-dimethyl-8-oxo-5,6-dihydro-8H-[1,4]oxazino[2,3,4-de][1,5]naphthyridine-5,9-dicarboxamide
CID 54748804
(5S)-3-(4-Fluorobenzyl)-10-hydroxy-N,N'-dimethyl-8-oxo-5,6-dihydro-8H-[1,4]oxazino[2,3,4-de][1,5]naphthyridine-5,9-dicarboxamide
CID 54748805
(5S)-3-(4-Fluorobenzyl)-10-hydroxy-5-(hydroxymethyl)-N-methyl-8-oxo-5,6-dihydro-8H-[1,4]oxazino[2,3,4-de][1,5]naphthyridine-9-carboxamide
CID 54748806
(5R)-3-(4-Fluorobenzyl)-10-hydroxy-5-(hydroxymethyl)-N-methyl-8-oxo-5,6-dihydro-8H-[1,4]oxazino[2,3,4-de][1,5]naphthyridine-9-carboxamide
CID 54748807
(5R)-3-(4-Fluorobenzyl)-10-hydroxy-N9-(2-methoxyethyl)-N5-methyl-8-oxo-5,6-dihydro-8H-[1,4]oxazino[2,3,4-de][1,5]naphthyridine-5,9-dicarboxamide
CID 54748809
(5R)-3-(4-Fluorobenzyl)-10-hydroxy-N9-(2-hydroxyethyl)-N5-methyl-8-oxo-5,6-dihydro-8H-[1,4]oxazino[2,3,4-de][1,5]naphthyridine-5,9-dicarboxamide
CID 54748810
3-(4-Fluorobenzyl)-10-hydroxy-5,5-bis(hydroxymethyl)-N-methyl-8-oxo-5,6-dihydro-8H-[1,4]oxazino[2,3,4-de][1,5]naphthyridine-9-carboxamide
CID 54748825
(5R)-3-(4-Fluorobenzyl)-10-hydroxy-N-(2-hydroxyethyl)-5-(hydroxymethyl)-5-methyl-8-oxo-5,6-dihydro-8H-[1,4]oxazino[2,3,4-de][1,5]naphthyridine-9-carboxamide
CID 54748826
(5S)-3-(4-Fluorobenzyl)-10-hydroxy-N5-(2-hydroxy-2-methylpropyl)-N9-methyl-8-oxo-5,6-dihydro-8H-[1,4]oxazino[2,3,4-de][1,5]naphthyridine-5,9-dicarboxamide
CID 54748827

Frequently Asked Questions

What is the IUPAC name of (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3-methyl-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3R)-11-acetyl-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-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3-methyl-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3R)-11-acetyl-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 123323392) is (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3-methyl-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3R)-11-acetyl-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-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3-methyl-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3R)-11-acetyl-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-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3-methyl-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3R)-11-acetyl-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 CC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@](C)(C(=O)O)O3.CC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@](C)(CO)O3.
What is the InChIKey of (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3-methyl-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3R)-11-acetyl-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 OOIRKNSYKCGCCH-NTQOWEGLSA-N. The full InChI is InChI=1S/C28H23FN2O6.C28H25FN2O5/c1-16(32)21-25(36-14-18-6-4-3-5-7-18)22-23-24(37-28(2,27(34)35)15-31(23)26(21)33)19(13-30-22)12-17-8-10-20(29)11-9-17;1-17(33)22-26(35-14-19-6-4-3-5-7-19)23-24-25(36-28(2,16-32)15-31(24)27(22)34)20(13-30-23)12-18-8-10-21(29)11-9-18/h3-11,13H,12,14-15H2,1-2H3,(H,34,35);3-11,13,32H,12,14-16H2,1-2H3/t2*28-/m11/s1.
What are the key properties of (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3-methyl-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3R)-11-acetyl-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-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3-methyl-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3R)-11-acetyl-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 991.01 g/mol, XLogP of 8.20, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3-methyl-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;(3R)-11-acetyl-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 123323392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).