N,2-bis[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxamide

C22H18F2N4O4 — CID 68941494

IUPACN,2-bis[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cn2c(c(O)c1=O)C(=O)N(Cc1ccc(F)cc1)NC2
InChIInChI=1S/C22H18F2N4O4/c23-15-5-1-13(2-6-15)9-25-21(31)17-11-27-12-26-28(10-14-3-7-16(24)8-4-14)22(32)18(27)20(30)19(17)29/h1-8,11,26,30H,9-10,12H2,(H,25,31)
InChIKeyJTNXMHQYUYWINE-UHFFFAOYSA-N
MW440.41 g/mol
LogP1.88
Rot. Bonds5

About N,2-bis[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxamide

N,2-bis[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxamide (PubChem CID 68941494) has the molecular formula C22H18F2N4O4 and a molecular weight of 440.41 g/mol. Its IUPAC name is N,2-bis[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxamide.

Molecular Properties

Compound NameN,2-bis[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxamide
PubChem CID68941494
Molecular FormulaC22H18F2N4O4
Molecular Weight440.41 g/mol
Exact Mass440.13
IUPAC NameN,2-bis[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cn2c(c(O)c1=O)C(=O)N(Cc1ccc(F)cc1)NC2
InChIInChI=1S/C22H18F2N4O4/c23-15-5-1-13(2-6-15)9-25-21(31)17-11-27-12-26-28(10-14-3-7-16(24)8-4-14)22(32)18(27)20(30)19(17)29/h1-8,11,26,30H,9-10,12H2,(H,25,31)
InChIKeyJTNXMHQYUYWINE-UHFFFAOYSA-N
XLogP1.88
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxylic acid
CID 91211888
N-[(4-fluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 66594193
(3S,6R)-N-[(4-fluorophenyl)methyl]-11-hydroxy-6-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 102584023
N-[(4-fluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide
CID 66594517
N-[(4-fluorophenyl)methyl]-3,9-dihydroxy-1,8-dioxo-2-(2,4,4-trimethylpentan-2-yl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 67309787
N-[(4-fluorophenyl)methyl]-3,9-dihydroxy-1,8-dioxo-2-(pyridin-3-ylmethyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 67310271
(3R,6S)-6-tert-butyl-N-[(4-fluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713669
ethyl 4-[7-[(4-fluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate
CID 68677207
N-[(4-fluorophenyl)methyl]-4,9-dihydroxy-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxamide
CID 68675687
N-[(4-fluorophenyl)methyl]-3,9-dihydroxy-1,8-dioxo-2-(2-phenoxyethyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 67309710
N-[(4-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-4-(1,3-thiazol-2-ylmethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 66594335
(5S)-N-[(4-fluorophenyl)methyl]-11-hydroxy-4,5-dimethyl-9,12-dioxo-3-sulfanyl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 130273435

Frequently Asked Questions

What is the IUPAC name of N,2-bis[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxamide?
The IUPAC name of N,2-bis[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxamide (CID 68941494) is N,2-bis[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxamide.
What is the SMILES notation for N,2-bis[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxamide?
The canonical SMILES for N,2-bis[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxamide is O=C(NCc1ccc(F)cc1)c1cn2c(c(O)c1=O)C(=O)N(Cc1ccc(F)cc1)NC2.
What is the InChIKey of N,2-bis[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxamide?
The InChIKey is JTNXMHQYUYWINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O4/c23-15-5-1-13(2-6-15)9-25-21(31)17-11-27-12-26-28(10-14-3-7-16(24)8-4-14)22(32)18(27)20(30)19(17)29/h1-8,11,26,30H,9-10,12H2,(H,25,31).
What are the key properties of N,2-bis[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxamide?
N,2-bis[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxamide has a molecular weight of 440.41 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-bis[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxamide is sourced from PubChem (CID 68941494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).