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

C27H23FN2O5 — CID 58426759

IUPAC(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-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@H](CO)O3
InChIInChI=1S/C27H23FN2O5/c1-16(32)22-26(34-15-18-5-3-2-4-6-18)23-24-25(35-21(14-31)13-30(24)27(22)33)19(12-29-23)11-17-7-9-20(28)10-8-17/h2-10,12,21,31H,11,13-15H2,1H3/t21-/m1/s1
InChIKeyKPUZFDQZHMZGDF-OAQYLSRUSA-N
MW474.49 g/mol
LogP3.66
Rot. Bonds7

About (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-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)-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one (PubChem CID 58426759) has the molecular formula C27H23FN2O5 and a molecular weight of 474.49 g/mol. Its IUPAC name is (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-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)-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
PubChem CID58426759
Molecular FormulaC27H23FN2O5
Molecular Weight474.49 g/mol
Exact Mass474.16
IUPAC Name(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-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@H](CO)O3
InChIInChI=1S/C27H23FN2O5/c1-16(32)22-26(34-15-18-5-3-2-4-6-18)23-24-25(35-21(14-31)13-30(24)27(22)33)19(12-29-23)11-17-7-9-20(28)10-8-17/h2-10,12,21,31H,11,13-15H2,1H3/t21-/m1/s1
InChIKeyKPUZFDQZHMZGDF-OAQYLSRUSA-N
XLogP3.66
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-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)-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one (CID 58426759) is (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-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)-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)-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@H](CO)O3.
What is the InChIKey of (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?
The InChIKey is KPUZFDQZHMZGDF-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H23FN2O5/c1-16(32)22-26(34-15-18-5-3-2-4-6-18)23-24-25(35-21(14-31)13-30(24)27(22)33)19(12-29-23)11-17-7-9-20(28)10-8-17/h2-10,12,21,31H,11,13-15H2,1H3/t21-/m1/s1.
What are the key properties of (3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-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)-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 474.49 g/mol, XLogP of 3.66, 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)-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 58426759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).