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

C23H23FN4O5 — CID 54748837

IUPAC(3S)-3-[[acetyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-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](CN(C)C(C)=O)O3
InChIInChI=1S/C23H23FN4O5/c1-12(29)27(3)10-16-11-28-19-18(20(30)17(23(28)32)22(31)25-2)26-9-14(21(19)33-16)8-13-4-6-15(24)7-5-13/h4-7,9,16,30H,8,10-11H2,1-3H3,(H,25,31)/t16-/m0/s1
InChIKeyTXGUMYAQYOSLKE-INIZCTEOSA-N
MW454.46 g/mol
LogP1.43
Rot. Bonds5

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

(3S)-3-[[acetyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-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 54748837) has the molecular formula C23H23FN4O5 and a molecular weight of 454.46 g/mol. Its IUPAC name is (3S)-3-[[acetyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-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)-3-[[acetyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
PubChem CID54748837
Molecular FormulaC23H23FN4O5
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC Name(3S)-3-[[acetyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-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](CN(C)C(C)=O)O3
InChIInChI=1S/C23H23FN4O5/c1-12(29)27(3)10-16-11-28-19-18(20(30)17(23(28)32)22(31)25-2)26-9-14(21(19)33-16)8-13-4-6-15(24)7-5-13/h4-7,9,16,30H,8,10-11H2,1-3H3,(H,25,31)/t16-/m0/s1
InChIKeyTXGUMYAQYOSLKE-INIZCTEOSA-N
XLogP1.43
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[[acetyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[acetyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-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)-3-[[acetyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (CID 54748837) is (3S)-3-[[acetyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-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)-3-[[acetyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-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)-3-[[acetyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-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](CN(C)C(C)=O)O3.
What is the InChIKey of (3S)-3-[[acetyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-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 TXGUMYAQYOSLKE-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23FN4O5/c1-12(29)27(3)10-16-11-28-19-18(20(30)17(23(28)32)22(31)25-2)26-9-14(21(19)33-16)8-13-4-6-15(24)7-5-13/h4-7,9,16,30H,8,10-11H2,1-3H3,(H,25,31)/t16-/m0/s1.
What are the key properties of (3S)-3-[[acetyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
(3S)-3-[[acetyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-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 454.46 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[acetyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-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 54748837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).