7-ethyl-N-[(4-fluoro-2-methylphenyl)methyl]-9-hydroxy-1-methyl-8,10-dioxo-3,4,5,6-tetrahydro-2H-pyrido[1,2-b][1,2,5]triazecine-11-carboxamide

C23H29FN4O4 — CID 170037645

IUPAC7-ethyl-N-[(4-fluoro-2-methylphenyl)methyl]-9-hydroxy-1-methyl-8,10-dioxo-3,4,5,6-tetrahydro-2H-pyrido[1,2-b][1,2,5]triazecine-11-carboxamide
SMILESCCN1CCCCCN(C)n2cc(C(=O)NCc3ccc(F)cc3C)c(=O)c(O)c2C1=O
InChIInChI=1S/C23H29FN4O4/c1-4-27-11-7-5-6-10-26(3)28-14-18(20(29)21(30)19(28)23(27)32)22(31)25-13-16-8-9-17(24)12-15(16)2/h8-9,12,14,30H,4-7,10-11,13H2,1-3H3,(H,25,31)
InChIKeyMVENJDIKIXKFCA-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.15
Rot. Bonds4

About 7-ethyl-N-[(4-fluoro-2-methylphenyl)methyl]-9-hydroxy-1-methyl-8,10-dioxo-3,4,5,6-tetrahydro-2H-pyrido[1,2-b][1,2,5]triazecine-11-carboxamide

7-ethyl-N-[(4-fluoro-2-methylphenyl)methyl]-9-hydroxy-1-methyl-8,10-dioxo-3,4,5,6-tetrahydro-2H-pyrido[1,2-b][1,2,5]triazecine-11-carboxamide (PubChem CID 170037645) has the molecular formula C23H29FN4O4 and a molecular weight of 444.51 g/mol. Its IUPAC name is 7-ethyl-N-[(4-fluoro-2-methylphenyl)methyl]-9-hydroxy-1-methyl-8,10-dioxo-3,4,5,6-tetrahydro-2H-pyrido[1,2-b][1,2,5]triazecine-11-carboxamide.

Molecular Properties

Compound Name7-ethyl-N-[(4-fluoro-2-methylphenyl)methyl]-9-hydroxy-1-methyl-8,10-dioxo-3,4,5,6-tetrahydro-2H-pyrido[1,2-b][1,2,5]triazecine-11-carboxamide
PubChem CID170037645
Molecular FormulaC23H29FN4O4
Molecular Weight444.51 g/mol
Exact Mass444.22
IUPAC Name7-ethyl-N-[(4-fluoro-2-methylphenyl)methyl]-9-hydroxy-1-methyl-8,10-dioxo-3,4,5,6-tetrahydro-2H-pyrido[1,2-b][1,2,5]triazecine-11-carboxamide
SMILESCCN1CCCCCN(C)n2cc(C(=O)NCc3ccc(F)cc3C)c(=O)c(O)c2C1=O
InChIInChI=1S/C23H29FN4O4/c1-4-27-11-7-5-6-10-26(3)28-14-18(20(29)21(30)19(28)23(27)32)22(31)25-13-16-8-9-17(24)12-15(16)2/h8-9,12,14,30H,4-7,10-11,13H2,1-3H3,(H,25,31)
InChIKeyMVENJDIKIXKFCA-UHFFFAOYSA-N
XLogP2.15
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-ethyl-N-[(4-fluoro-2-methylphenyl)methyl]-9-hydroxy-1-methyl-8,10-dioxo-3,4,5,6-tetrahydro-2H-pyrido[1,2-b][1,2,5]triazecine-11-carboxamide with MolForge

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Related Compounds

(7S)-N-[(4-fluoro-2-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
CID 170037751
(7S)-N-[(2,4-dimethylphenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
CID 170037836
N-[(2,4-difluorophenyl)methyl]-5'-hydroxy-1'-(2-methoxyethyl)-3'-methyl-4',6'-dioxospiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
CID 122660412
N-[(2,4-difluorophenyl)methyl]-5-hydroxy-3-(2-methoxyethyl)-1-[2-(methylamino)ethyl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide
CID 67742424
ethyl 7-[(2,4-difluorophenyl)methylcarbamoyl]-3-ethyl-5-hydroxy-1-methyl-4,6-dioxospiro[pyrido[2,1-f][1,2,4]triazine-2,3'-pyrrolidine]-1'-carboxylate
CID 118183422
(1S,2R,5R)-N-[(2,4-difluorophenyl)methyl]-3'-ethyl-5'-hydroxy-1'-methyl-4',6'-dioxospiro[bicyclo[3.1.0]hexane-2,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
CID 90245011
N-[(2,4-difluorophenyl)methyl]-5-hydroxy-3-(2-hydroxyethyl)-4,6-dioxo-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxamide
CID 139426988
(7S)-N-[(2,4-difluorophenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-5,1'-cyclobutane]-13-carboxamide
CID 149163825
N-[(2,4-difluorophenyl)methyl]-5'-hydroxy-1',2,3'-trimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
CID 118183429
(3S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-4-methyl-7-methylidene-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 163981218
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-(2-methoxyethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxane]-7-carboxamide
CID 121402008
(2'S,4S)-N-[(2,4-difluorophenyl)methyl]-2-ethyl-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide;hydrochloride
CID 90312068

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-N-[(4-fluoro-2-methylphenyl)methyl]-9-hydroxy-1-methyl-8,10-dioxo-3,4,5,6-tetrahydro-2H-pyrido[1,2-b][1,2,5]triazecine-11-carboxamide?
The IUPAC name of 7-ethyl-N-[(4-fluoro-2-methylphenyl)methyl]-9-hydroxy-1-methyl-8,10-dioxo-3,4,5,6-tetrahydro-2H-pyrido[1,2-b][1,2,5]triazecine-11-carboxamide (CID 170037645) is 7-ethyl-N-[(4-fluoro-2-methylphenyl)methyl]-9-hydroxy-1-methyl-8,10-dioxo-3,4,5,6-tetrahydro-2H-pyrido[1,2-b][1,2,5]triazecine-11-carboxamide.
What is the SMILES notation for 7-ethyl-N-[(4-fluoro-2-methylphenyl)methyl]-9-hydroxy-1-methyl-8,10-dioxo-3,4,5,6-tetrahydro-2H-pyrido[1,2-b][1,2,5]triazecine-11-carboxamide?
The canonical SMILES for 7-ethyl-N-[(4-fluoro-2-methylphenyl)methyl]-9-hydroxy-1-methyl-8,10-dioxo-3,4,5,6-tetrahydro-2H-pyrido[1,2-b][1,2,5]triazecine-11-carboxamide is CCN1CCCCCN(C)n2cc(C(=O)NCc3ccc(F)cc3C)c(=O)c(O)c2C1=O.
What is the InChIKey of 7-ethyl-N-[(4-fluoro-2-methylphenyl)methyl]-9-hydroxy-1-methyl-8,10-dioxo-3,4,5,6-tetrahydro-2H-pyrido[1,2-b][1,2,5]triazecine-11-carboxamide?
The InChIKey is MVENJDIKIXKFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O4/c1-4-27-11-7-5-6-10-26(3)28-14-18(20(29)21(30)19(28)23(27)32)22(31)25-13-16-8-9-17(24)12-15(16)2/h8-9,12,14,30H,4-7,10-11,13H2,1-3H3,(H,25,31).
What are the key properties of 7-ethyl-N-[(4-fluoro-2-methylphenyl)methyl]-9-hydroxy-1-methyl-8,10-dioxo-3,4,5,6-tetrahydro-2H-pyrido[1,2-b][1,2,5]triazecine-11-carboxamide?
7-ethyl-N-[(4-fluoro-2-methylphenyl)methyl]-9-hydroxy-1-methyl-8,10-dioxo-3,4,5,6-tetrahydro-2H-pyrido[1,2-b][1,2,5]triazecine-11-carboxamide has a molecular weight of 444.51 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-N-[(4-fluoro-2-methylphenyl)methyl]-9-hydroxy-1-methyl-8,10-dioxo-3,4,5,6-tetrahydro-2H-pyrido[1,2-b][1,2,5]triazecine-11-carboxamide is sourced from PubChem (CID 170037645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).