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

C22H21FN4O6 — CID 54748829

IUPAC(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-hydroxyethyl)-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
SMILESCNC(=O)[C@@H]1Cn2c(=O)c(C(=O)NCCO)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1
InChIInChI=1S/C22H21FN4O6/c1-24-20(30)14-10-27-17-16(18(29)15(22(27)32)21(31)25-6-7-28)26-9-12(19(17)33-14)8-11-2-4-13(23)5-3-11/h2-5,9,14,28-29H,6-8,10H2,1H3,(H,24,30)(H,25,31)/t14-/m0/s1
InChIKeyFYNHWHOERVDWRO-AWEZNQCLSA-N
MW456.43 g/mol
LogP0.06
Rot. Bonds6

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

(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-hydroxyethyl)-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide (PubChem CID 54748829) has the molecular formula C22H21FN4O6 and a molecular weight of 456.43 g/mol. Its IUPAC name is (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-hydroxyethyl)-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide.

Molecular Properties

Compound Name(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-hydroxyethyl)-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
PubChem CID54748829
Molecular FormulaC22H21FN4O6
Molecular Weight456.43 g/mol
Exact Mass456.14
IUPAC Name(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-hydroxyethyl)-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
SMILESCNC(=O)[C@@H]1Cn2c(=O)c(C(=O)NCCO)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1
InChIInChI=1S/C22H21FN4O6/c1-24-20(30)14-10-27-17-16(18(29)15(22(27)32)21(31)25-6-7-28)26-9-12(19(17)33-14)8-11-2-4-13(23)5-3-11/h2-5,9,14,28-29H,6-8,10H2,1H3,(H,24,30)(H,25,31)/t14-/m0/s1
InChIKeyFYNHWHOERVDWRO-AWEZNQCLSA-N
XLogP0.06
TPSA142.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-hydroxyethyl)-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide?
The IUPAC name of (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-hydroxyethyl)-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide (CID 54748829) is (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-hydroxyethyl)-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide.
What is the SMILES notation for (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-hydroxyethyl)-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide?
The canonical SMILES for (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-hydroxyethyl)-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide is CNC(=O)[C@@H]1Cn2c(=O)c(C(=O)NCCO)c(O)c3ncc(Cc4ccc(F)cc4)c(c32)O1.
What is the InChIKey of (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-hydroxyethyl)-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide?
The InChIKey is FYNHWHOERVDWRO-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21FN4O6/c1-24-20(30)14-10-27-17-16(18(29)15(22(27)32)21(31)25-6-7-28)26-9-12(19(17)33-14)8-11-2-4-13(23)5-3-11/h2-5,9,14,28-29H,6-8,10H2,1H3,(H,24,30)(H,25,31)/t14-/m0/s1.
What are the key properties of (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-hydroxyethyl)-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide?
(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-hydroxyethyl)-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide has a molecular weight of 456.43 g/mol, XLogP of 0.06, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-(2-hydroxyethyl)-3-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide is sourced from PubChem (CID 54748829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).