1-(ethylamino)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide

C21H25FN4O3 — CID 162655737

IUPAC1-(ethylamino)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide
SMILESCCNC12CCC(CC1)Cn1c2nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIInChI=1S/C21H25FN4O3/c1-2-24-21-9-7-14(8-10-21)12-26-19(29)17(27)16(25-20(21)26)18(28)23-11-13-3-5-15(22)6-4-13/h3-6,14,24,27H,2,7-12H2,1H3,(H,23,28)
InChIKeyJUVYTUIYGIJLAK-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.03
Rot. Bonds5

About 1-(ethylamino)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide

1-(ethylamino)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide (PubChem CID 162655737) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is 1-(ethylamino)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide.

Molecular Properties

Compound Name1-(ethylamino)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide
PubChem CID162655737
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name1-(ethylamino)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide
SMILESCCNC12CCC(CC1)Cn1c2nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIInChI=1S/C21H25FN4O3/c1-2-24-21-9-7-14(8-10-21)12-26-19(29)17(27)16(25-20(21)26)18(28)23-11-13-3-5-15(22)6-4-13/h3-6,14,24,27H,2,7-12H2,1H3,(H,23,28)
InChIKeyJUVYTUIYGIJLAK-UHFFFAOYSA-N
XLogP2.03
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(ethylamino)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide?
The IUPAC name of 1-(ethylamino)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide (CID 162655737) is 1-(ethylamino)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide.
What is the SMILES notation for 1-(ethylamino)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide?
The canonical SMILES for 1-(ethylamino)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide is CCNC12CCC(CC1)Cn1c2nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O.
What is the InChIKey of 1-(ethylamino)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide?
The InChIKey is JUVYTUIYGIJLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-2-24-21-9-7-14(8-10-21)12-26-19(29)17(27)16(25-20(21)26)18(28)23-11-13-3-5-15(22)6-4-13/h3-6,14,24,27H,2,7-12H2,1H3,(H,23,28).
What are the key properties of 1-(ethylamino)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide?
1-(ethylamino)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide has a molecular weight of 400.45 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylamino)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide is sourced from PubChem (CID 162655737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).