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

C22H26FN5O4 — CID 162667986

IUPACN-[(4-fluorophenyl)methyl]-5-hydroxy-1-[[2-(methylamino)-2-oxoethyl]amino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide
SMILESCNC(=O)CNC12CCC(CC1)Cn1c2nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIInChI=1S/C22H26FN5O4/c1-24-16(29)11-26-22-8-6-14(7-9-22)12-28-20(32)18(30)17(27-21(22)28)19(31)25-10-13-2-4-15(23)5-3-13/h2-5,14,26,30H,6-12H2,1H3,(H,24,29)(H,25,31)
InChIKeyZOTAYCMGHFQQMN-UHFFFAOYSA-N
MW443.48 g/mol
LogP0.75
Rot. Bonds6

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

N-[(4-fluorophenyl)methyl]-5-hydroxy-1-[[2-(methylamino)-2-oxoethyl]amino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide (PubChem CID 162667986) has the molecular formula C22H26FN5O4 and a molecular weight of 443.48 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-hydroxy-1-[[2-(methylamino)-2-oxoethyl]amino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-hydroxy-1-[[2-(methylamino)-2-oxoethyl]amino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide
PubChem CID162667986
Molecular FormulaC22H26FN5O4
Molecular Weight443.48 g/mol
Exact Mass443.20
IUPAC NameN-[(4-fluorophenyl)methyl]-5-hydroxy-1-[[2-(methylamino)-2-oxoethyl]amino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide
SMILESCNC(=O)CNC12CCC(CC1)Cn1c2nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIInChI=1S/C22H26FN5O4/c1-24-16(29)11-26-22-8-6-14(7-9-22)12-28-20(32)18(30)17(27-21(22)28)19(31)25-10-13-2-4-15(23)5-3-13/h2-5,14,26,30H,6-12H2,1H3,(H,24,29)(H,25,31)
InChIKeyZOTAYCMGHFQQMN-UHFFFAOYSA-N
XLogP0.75
TPSA125.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-[[2-(methylamino)-2-oxoethyl]amino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-[[2-(methylamino)-2-oxoethyl]amino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide (CID 162667986) is N-[(4-fluorophenyl)methyl]-5-hydroxy-1-[[2-(methylamino)-2-oxoethyl]amino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-[[2-(methylamino)-2-oxoethyl]amino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-[[2-(methylamino)-2-oxoethyl]amino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide is CNC(=O)CNC12CCC(CC1)Cn1c2nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-[[2-(methylamino)-2-oxoethyl]amino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide?
The InChIKey is ZOTAYCMGHFQQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O4/c1-24-16(29)11-26-22-8-6-14(7-9-22)12-28-20(32)18(30)17(27-21(22)28)19(31)25-10-13-2-4-15(23)5-3-13/h2-5,14,26,30H,6-12H2,1H3,(H,24,29)(H,25,31).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-[[2-(methylamino)-2-oxoethyl]amino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide?
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-[[2-(methylamino)-2-oxoethyl]amino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide has a molecular weight of 443.48 g/mol, XLogP of 0.75, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-[[2-(methylamino)-2-oxoethyl]amino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide is sourced from PubChem (CID 162667986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).