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

C20H18FN3O5 — CID 54748806

IUPAC(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
SMILESCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@@H](CO)O3
InChIInChI=1S/C20H18FN3O5/c1-22-19(27)14-17(26)15-16-18(29-13(9-25)8-24(16)20(14)28)11(7-23-15)6-10-2-4-12(21)5-3-10/h2-5,7,13,25-26H,6,8-9H2,1H3,(H,22,27)/t13-/m0/s1
InChIKeyNHASZCCILGQQNN-ZDUSSCGKSA-N
MW399.38 g/mol
LogP0.94
Rot. Bonds4

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

(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (PubChem CID 54748806) has the molecular formula C20H18FN3O5 and a molecular weight of 399.38 g/mol. Its IUPAC name is (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-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(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
PubChem CID54748806
Molecular FormulaC20H18FN3O5
Molecular Weight399.38 g/mol
Exact Mass399.12
IUPAC Name(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
SMILESCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@@H](CO)O3
InChIInChI=1S/C20H18FN3O5/c1-22-19(27)14-17(26)15-16-18(29-13(9-25)8-24(16)20(14)28)11(7-23-15)6-10-2-4-12(21)5-3-10/h2-5,7,13,25-26H,6,8-9H2,1H3,(H,22,27)/t13-/m0/s1
InChIKeyNHASZCCILGQQNN-ZDUSSCGKSA-N
XLogP0.94
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-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 (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (CID 54748806) is (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-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 (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-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 (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@@H](CO)O3.
What is the InChIKey of (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-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 NHASZCCILGQQNN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18FN3O5/c1-22-19(27)14-17(26)15-16-18(29-13(9-25)8-24(16)20(14)28)11(7-23-15)6-10-2-4-12(21)5-3-10/h2-5,7,13,25-26H,6,8-9H2,1H3,(H,22,27)/t13-/m0/s1.
What are the key properties of (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-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 399.38 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-(hydroxymethyl)-N-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 54748806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).