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

C23H19FN4O5 — CID 54748815

IUPAC3-N-cyclopropyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide
SMILESCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C=C(C(=O)NC1CC1)O3
InChIInChI=1S/C23H19FN4O5/c1-25-22(31)16-19(29)17-18-20(12(9-26-17)8-11-2-4-13(24)5-3-11)33-15(10-28(18)23(16)32)21(30)27-14-6-7-14/h2-5,9-10,14,29H,6-8H2,1H3,(H,25,31)(H,27,30)
InChIKeyHIVUKIZLDVHFHZ-UHFFFAOYSA-N
MW450.43 g/mol
LogP1.66
Rot. Bonds5

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

3-N-cyclopropyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide (PubChem CID 54748815) has the molecular formula C23H19FN4O5 and a molecular weight of 450.43 g/mol. Its IUPAC name is 3-N-cyclopropyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide.

Molecular Properties

Compound Name3-N-cyclopropyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide
PubChem CID54748815
Molecular FormulaC23H19FN4O5
Molecular Weight450.43 g/mol
Exact Mass450.13
IUPAC Name3-N-cyclopropyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide
SMILESCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C=C(C(=O)NC1CC1)O3
InChIInChI=1S/C23H19FN4O5/c1-25-22(31)16-19(29)17-18-20(12(9-26-17)8-11-2-4-13(24)5-3-11)33-15(10-28(18)23(16)32)21(30)27-14-6-7-14/h2-5,9-10,14,29H,6-8H2,1H3,(H,25,31)(H,27,30)
InChIKeyHIVUKIZLDVHFHZ-UHFFFAOYSA-N
XLogP1.66
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-N-cyclopropyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-cyclopropyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide?
The IUPAC name of 3-N-cyclopropyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide (CID 54748815) is 3-N-cyclopropyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide.
What is the SMILES notation for 3-N-cyclopropyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide?
The canonical SMILES for 3-N-cyclopropyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide is CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C=C(C(=O)NC1CC1)O3.
What is the InChIKey of 3-N-cyclopropyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide?
The InChIKey is HIVUKIZLDVHFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O5/c1-25-22(31)16-19(29)17-18-20(12(9-26-17)8-11-2-4-13(24)5-3-11)33-15(10-28(18)23(16)32)21(30)27-14-6-7-14/h2-5,9-10,14,29H,6-8H2,1H3,(H,25,31)(H,27,30).
What are the key properties of 3-N-cyclopropyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide?
3-N-cyclopropyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide has a molecular weight of 450.43 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cyclopropyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-11-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-3,11-dicarboxamide is sourced from PubChem (CID 54748815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).