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

C21H19FN4O5 — CID 54748805

IUPAC(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,11-N-dimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
SMILESCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@@H](C(=O)NC)O3
InChIInChI=1S/C21H19FN4O5/c1-23-19(28)13-9-26-16-15(17(27)14(21(26)30)20(29)24-2)25-8-11(18(16)31-13)7-10-3-5-12(22)6-4-10/h3-6,8,13,27H,7,9H2,1-2H3,(H,23,28)(H,24,29)/t13-/m0/s1
InChIKeyFHEPIKBYKNQBEM-ZDUSSCGKSA-N
MW426.40 g/mol
LogP0.70
Rot. Bonds4

About (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,11-N-dimethyl-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-3-N,11-N-dimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide (PubChem CID 54748805) has the molecular formula C21H19FN4O5 and a molecular weight of 426.40 g/mol. Its IUPAC name is (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,11-N-dimethyl-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-3-N,11-N-dimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
PubChem CID54748805
Molecular FormulaC21H19FN4O5
Molecular Weight426.40 g/mol
Exact Mass426.13
IUPAC Name(3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,11-N-dimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide
SMILESCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@@H](C(=O)NC)O3
InChIInChI=1S/C21H19FN4O5/c1-23-19(28)13-9-26-16-15(17(27)14(21(26)30)20(29)24-2)25-8-11(18(16)31-13)7-10-3-5-12(22)6-4-10/h3-6,8,13,27H,7,9H2,1-2H3,(H,23,28)(H,24,29)/t13-/m0/s1
InChIKeyFHEPIKBYKNQBEM-ZDUSSCGKSA-N
XLogP0.70
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,11-N-dimethyl-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-3-N,11-N-dimethyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3,11-dicarboxamide (CID 54748805) is (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,11-N-dimethyl-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-3-N,11-N-dimethyl-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-3-N,11-N-dimethyl-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)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@@H](C(=O)NC)O3.
What is the InChIKey of (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,11-N-dimethyl-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 FHEPIKBYKNQBEM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H19FN4O5/c1-23-19(28)13-9-26-16-15(17(27)14(21(26)30)20(29)24-2)25-8-11(18(16)31-13)7-10-3-5-12(22)6-4-10/h3-6,8,13,27H,7,9H2,1-2H3,(H,23,28)(H,24,29)/t13-/m0/s1.
What are the key properties of (3S)-6-[(4-fluorophenyl)methyl]-10-hydroxy-3-N,11-N-dimethyl-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-3-N,11-N-dimethyl-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 426.40 g/mol, XLogP of 0.70, 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-N,11-N-dimethyl-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 54748805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).