(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

C28H25FN2O5 — CID 58426779

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
SMILESCC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@](C)(CO)O3
InChIInChI=1S/C28H25FN2O5/c1-17(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/h3-11,13,32H,12,14-16H2,1-2H3/t28-/m1/s1
InChIKeyQLZUGSLNLHSVSG-MUUNZHRXSA-N
MW488.52 g/mol
LogP4.05
Rot. Bonds7

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-(hydroxymethyl)-3-methyl-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one (PubChem CID 58426779) has the molecular formula C28H25FN2O5 and a molecular weight of 488.52 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.

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
PubChem CID58426779
Molecular FormulaC28H25FN2O5
Molecular Weight488.52 g/mol
Exact Mass488.17
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
SMILESCC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@](C)(CO)O3
InChIInChI=1S/C28H25FN2O5/c1-17(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/h3-11,13,32H,12,14-16H2,1-2H3/t28-/m1/s1
InChIKeyQLZUGSLNLHSVSG-MUUNZHRXSA-N
XLogP4.05
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 with MolForge

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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?
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 (CID 58426779) 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.
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?
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 is 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?
The InChIKey is QLZUGSLNLHSVSG-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H25FN2O5/c1-17(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/h3-11,13,32H,12,14-16H2,1-2H3/t28-/m1/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-(hydroxymethyl)-3-methyl-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one has a molecular weight of 488.52 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 58426779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).