2-(aminomethyl)-11-hydroxy-1,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4,5,6-tetrahydropyrido[1,2-a][1,4]diazocine-9-carboxamide

C19H19F3N4O4 — CID 170231161

IUPAC2-(aminomethyl)-11-hydroxy-1,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4,5,6-tetrahydropyrido[1,2-a][1,4]diazocine-9-carboxamide
SMILESNCN1CCCCn2cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(O)c2C1=O
InChIInChI=1S/C19H19F3N4O4/c20-10-5-13(21)11(14(22)6-10)7-24-18(29)12-8-25-3-1-2-4-26(9-23)19(30)15(25)17(28)16(12)27/h5-6,8,28H,1-4,7,9,23H2,(H,24,29)
InChIKeyRWISPJCNUCRGQF-UHFFFAOYSA-N
MW424.38 g/mol
LogP1.05
Rot. Bonds4

About 2-(aminomethyl)-11-hydroxy-1,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4,5,6-tetrahydropyrido[1,2-a][1,4]diazocine-9-carboxamide

2-(aminomethyl)-11-hydroxy-1,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4,5,6-tetrahydropyrido[1,2-a][1,4]diazocine-9-carboxamide (PubChem CID 170231161) has the molecular formula C19H19F3N4O4 and a molecular weight of 424.38 g/mol. Its IUPAC name is 2-(aminomethyl)-11-hydroxy-1,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4,5,6-tetrahydropyrido[1,2-a][1,4]diazocine-9-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-11-hydroxy-1,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4,5,6-tetrahydropyrido[1,2-a][1,4]diazocine-9-carboxamide
PubChem CID170231161
Molecular FormulaC19H19F3N4O4
Molecular Weight424.38 g/mol
Exact Mass424.14
IUPAC Name2-(aminomethyl)-11-hydroxy-1,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4,5,6-tetrahydropyrido[1,2-a][1,4]diazocine-9-carboxamide
SMILESNCN1CCCCn2cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(O)c2C1=O
InChIInChI=1S/C19H19F3N4O4/c20-10-5-13(21)11(14(22)6-10)7-24-18(29)12-8-25-3-1-2-4-26(9-23)19(30)15(25)17(28)16(12)27/h5-6,8,28H,1-4,7,9,23H2,(H,24,29)
InChIKeyRWISPJCNUCRGQF-UHFFFAOYSA-N
XLogP1.05
TPSA117.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-fluorobutyl)-9-hydroxy-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 155699933
ethane;4-hydroxy-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 144774314
9-hydroxy-2-(4-methylpentan-2-yl)-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 155155455
2-[(E)-3-fluoropent-3-en-2-yl]-9-hydroxy-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 155699857
(1S)-1-ethyl-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155145985
5-hydroxy-3-(2-hydroxyethyl)-4,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxamide
CID 139427037
(14S)-6-hydroxy-14-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 167295236
(1S,14S)-6-hydroxy-14-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155155251
(11R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 90328202
(1S,11S,12R,13R,15S)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazapentacyclo[10.3.1.02,11.04,9.013,15]hexadeca-4,7-diene-7-carboxamide
CID 86765125
5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazapentacyclo[10.3.1.02,11.04,9.013,15]hexadeca-4,7-diene-7-carboxamide
CID 123142412
(11S,16R)-7-hydroxy-6,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-17-thia-3,10-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-4,7-diene-5-carboxamide
CID 148777481

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-11-hydroxy-1,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4,5,6-tetrahydropyrido[1,2-a][1,4]diazocine-9-carboxamide?
The IUPAC name of 2-(aminomethyl)-11-hydroxy-1,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4,5,6-tetrahydropyrido[1,2-a][1,4]diazocine-9-carboxamide (CID 170231161) is 2-(aminomethyl)-11-hydroxy-1,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4,5,6-tetrahydropyrido[1,2-a][1,4]diazocine-9-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-11-hydroxy-1,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4,5,6-tetrahydropyrido[1,2-a][1,4]diazocine-9-carboxamide?
The canonical SMILES for 2-(aminomethyl)-11-hydroxy-1,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4,5,6-tetrahydropyrido[1,2-a][1,4]diazocine-9-carboxamide is NCN1CCCCn2cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(O)c2C1=O.
What is the InChIKey of 2-(aminomethyl)-11-hydroxy-1,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4,5,6-tetrahydropyrido[1,2-a][1,4]diazocine-9-carboxamide?
The InChIKey is RWISPJCNUCRGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O4/c20-10-5-13(21)11(14(22)6-10)7-24-18(29)12-8-25-3-1-2-4-26(9-23)19(30)15(25)17(28)16(12)27/h5-6,8,28H,1-4,7,9,23H2,(H,24,29).
What are the key properties of 2-(aminomethyl)-11-hydroxy-1,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4,5,6-tetrahydropyrido[1,2-a][1,4]diazocine-9-carboxamide?
2-(aminomethyl)-11-hydroxy-1,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4,5,6-tetrahydropyrido[1,2-a][1,4]diazocine-9-carboxamide has a molecular weight of 424.38 g/mol, XLogP of 1.05, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-11-hydroxy-1,10-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4,5,6-tetrahydropyrido[1,2-a][1,4]diazocine-9-carboxamide is sourced from PubChem (CID 170231161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).