3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide

C26H25FN4O6 — CID 59158262

IUPAC3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide
SMILESCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C=C(C(=O)N1CCOCC1(C)C)O3
InChIInChI=1S/C26H25FN4O6/c1-26(2)13-36-9-8-31(26)24(34)17-12-30-20-19(21(32)18(25(30)35)23(33)28-3)29-11-15(22(20)37-17)10-14-4-6-16(27)7-5-14/h4-7,11-12,32H,8-10,13H2,1-3H3,(H,28,33)
InChIKeyVZTOKNKRXRWTEH-UHFFFAOYSA-N
MW508.51 g/mol
LogP2.02
Rot. Bonds4

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

3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide (PubChem CID 59158262) has the molecular formula C26H25FN4O6 and a molecular weight of 508.51 g/mol. Its IUPAC name is 3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide.

Molecular Properties

Compound Name3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide
PubChem CID59158262
Molecular FormulaC26H25FN4O6
Molecular Weight508.51 g/mol
Exact Mass508.18
IUPAC Name3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide
SMILESCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C=C(C(=O)N1CCOCC1(C)C)O3
InChIInChI=1S/C26H25FN4O6/c1-26(2)13-36-9-8-31(26)24(34)17-12-30-20-19(21(32)18(25(30)35)23(33)28-3)29-11-15(22(20)37-17)10-14-4-6-16(27)7-5-14/h4-7,11-12,32H,8-10,13H2,1-3H3,(H,28,33)
InChIKeyVZTOKNKRXRWTEH-UHFFFAOYSA-N
XLogP2.02
TPSA122.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.51
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide?
The IUPAC name of 3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide (CID 59158262) is 3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide.
What is the SMILES notation for 3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide?
The canonical SMILES for 3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide is CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C=C(C(=O)N1CCOCC1(C)C)O3.
What is the InChIKey of 3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide?
The InChIKey is VZTOKNKRXRWTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O6/c1-26(2)13-36-9-8-31(26)24(34)17-12-30-20-19(21(32)18(25(30)35)23(33)28-3)29-11-15(22(20)37-17)10-14-4-6-16(27)7-5-14/h4-7,11-12,32H,8-10,13H2,1-3H3,(H,28,33).
What are the key properties of 3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide?
3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide has a molecular weight of 508.51 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide is sourced from PubChem (CID 59158262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).