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

C25H32FN5O4 — CID 162667696

IUPAC1-[[2-(diethylamino)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide
SMILESCCN(CC)C(=O)CNC12CCC(CC1)Cn1c2nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIInChI=1S/C25H32FN5O4/c1-3-30(4-2)19(32)14-28-25-11-9-17(10-12-25)15-31-23(35)21(33)20(29-24(25)31)22(34)27-13-16-5-7-18(26)8-6-16/h5-8,17,28,33H,3-4,9-15H2,1-2H3,(H,27,34)
InChIKeyFGWJSJNIBJKKOF-UHFFFAOYSA-N
MW485.56 g/mol
LogP1.88
Rot. Bonds8

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

1-[[2-(diethylamino)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide (PubChem CID 162667696) has the molecular formula C25H32FN5O4 and a molecular weight of 485.56 g/mol. Its IUPAC name is 1-[[2-(diethylamino)-2-oxoethyl]amino]-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-[[2-(diethylamino)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide
PubChem CID162667696
Molecular FormulaC25H32FN5O4
Molecular Weight485.56 g/mol
Exact Mass485.24
IUPAC Name1-[[2-(diethylamino)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide
SMILESCCN(CC)C(=O)CNC12CCC(CC1)Cn1c2nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIInChI=1S/C25H32FN5O4/c1-3-30(4-2)19(32)14-28-25-11-9-17(10-12-25)15-31-23(35)21(33)20(29-24(25)31)22(34)27-13-16-5-7-18(26)8-6-16/h5-8,17,28,33H,3-4,9-15H2,1-2H3,(H,27,34)
InChIKeyFGWJSJNIBJKKOF-UHFFFAOYSA-N
XLogP1.88
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(diethylamino)-2-oxoethyl]amino]-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-[[2-(diethylamino)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide (CID 162667696) is 1-[[2-(diethylamino)-2-oxoethyl]amino]-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-[[2-(diethylamino)-2-oxoethyl]amino]-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-[[2-(diethylamino)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide is CCN(CC)C(=O)CNC12CCC(CC1)Cn1c2nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O.
What is the InChIKey of 1-[[2-(diethylamino)-2-oxoethyl]amino]-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 FGWJSJNIBJKKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O4/c1-3-30(4-2)19(32)14-28-25-11-9-17(10-12-25)15-31-23(35)21(33)20(29-24(25)31)22(34)27-13-16-5-7-18(26)8-6-16/h5-8,17,28,33H,3-4,9-15H2,1-2H3,(H,27,34).
What are the key properties of 1-[[2-(diethylamino)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide?
1-[[2-(diethylamino)-2-oxoethyl]amino]-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 485.56 g/mol, XLogP of 1.88, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(diethylamino)-2-oxoethyl]amino]-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 162667696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).