(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(hydroxymethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide

C22H22FN3O6 — CID 54748826

IUPAC(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(hydroxymethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
SMILESC[C@]1(CO)Cn2c(=O)c(C(=O)NCCO)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1
InChIInChI=1S/C22H22FN3O6/c1-22(11-28)10-26-17-16(18(29)15(21(26)31)20(30)24-6-7-27)25-9-13(19(17)32-22)8-12-2-4-14(23)5-3-12/h2-5,9,27-29H,6-8,10-11H2,1H3,(H,24,30)/t22-/m1/s1
InChIKeyMVVCYYUTGHDHNY-JOCHJYFZSA-N
MW443.43 g/mol
LogP0.70
Rot. Bonds6

About (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(hydroxymethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide

(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(hydroxymethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (PubChem CID 54748826) has the molecular formula C22H22FN3O6 and a molecular weight of 443.43 g/mol. Its IUPAC name is (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(hydroxymethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide.

Molecular Properties

Compound Name(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(hydroxymethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
PubChem CID54748826
Molecular FormulaC22H22FN3O6
Molecular Weight443.43 g/mol
Exact Mass443.15
IUPAC Name(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(hydroxymethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
SMILESC[C@]1(CO)Cn2c(=O)c(C(=O)NCCO)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1
InChIInChI=1S/C22H22FN3O6/c1-22(11-28)10-26-17-16(18(29)15(21(26)31)20(30)24-6-7-27)25-9-13(19(17)32-22)8-12-2-4-14(23)5-3-12/h2-5,9,27-29H,6-8,10-11H2,1H3,(H,24,30)/t22-/m1/s1
InChIKeyMVVCYYUTGHDHNY-JOCHJYFZSA-N
XLogP0.70
TPSA133.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(hydroxymethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(hydroxymethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The IUPAC name of (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(hydroxymethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (CID 54748826) is (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(hydroxymethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide.
What is the SMILES notation for (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(hydroxymethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The canonical SMILES for (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(hydroxymethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is C[C@]1(CO)Cn2c(=O)c(C(=O)NCCO)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1.
What is the InChIKey of (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(hydroxymethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The InChIKey is MVVCYYUTGHDHNY-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H22FN3O6/c1-22(11-28)10-26-17-16(18(29)15(21(26)31)20(30)24-6-7-27)25-9-13(19(17)32-22)8-12-2-4-14(23)5-3-12/h2-5,9,27-29H,6-8,10-11H2,1H3,(H,24,30)/t22-/m1/s1.
What are the key properties of (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(hydroxymethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
(3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(hydroxymethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide has a molecular weight of 443.43 g/mol, XLogP of 0.70, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-3-(hydroxymethyl)-3-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is sourced from PubChem (CID 54748826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).