N-[(3-chloro-4-fluorophenyl)methyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide

C20H20ClFN4O5 — CID 118183459

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
SMILESCN1C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)c(Cl)c3)cn2N(C)C12CCOC2
InChIInChI=1S/C20H20ClFN4O5/c1-24-19(30)15-17(28)16(27)12(9-26(15)25(2)20(24)5-6-31-10-20)18(29)23-8-11-3-4-14(22)13(21)7-11/h3-4,7,9,28H,5-6,8,10H2,1-2H3,(H,23,29)
InChIKeyMFABNVVCZLEKJE-UHFFFAOYSA-N
MW450.85 g/mol
LogP1.05
Rot. Bonds3

About N-[(3-chloro-4-fluorophenyl)methyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide (PubChem CID 118183459) has the molecular formula C20H20ClFN4O5 and a molecular weight of 450.85 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
PubChem CID118183459
Molecular FormulaC20H20ClFN4O5
Molecular Weight450.85 g/mol
Exact Mass450.11
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
SMILESCN1C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)c(Cl)c3)cn2N(C)C12CCOC2
InChIInChI=1S/C20H20ClFN4O5/c1-24-19(30)15-17(28)16(27)12(9-26(15)25(2)20(24)5-6-31-10-20)18(29)23-8-11-3-4-14(22)13(21)7-11/h3-4,7,9,28H,5-6,8,10H2,1-2H3,(H,23,29)
InChIKeyMFABNVVCZLEKJE-UHFFFAOYSA-N
XLogP1.05
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.85
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3-chloro-4-fluorophenyl)methyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2,4-difluorophenyl)methyl]-5'-hydroxy-3'-(3-methoxypropyl)-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
CID 118183426
3-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]propylphosphonic acid
CID 140943020
(3S)-1'-(2-diethoxyphosphorylethyl)-N-[(2,4-difluorophenyl)methyl]-5'-hydroxy-3'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
CID 140943023
2-[5'-hydroxy-1'-methyl-7'-(methylcarbamoyl)-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]ethylphosphonic acid
CID 167067945
[2-(4-fluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate
CID 123529840
3'-(3-diethoxyphosphanylpropyl)-N-[(2-fluoro-4-methylphenyl)methyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
CID 167067863
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
9-hydroxy-2-methyl-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide
CID 118183409
[2-[7'-[(2-fluoro-4-methylphenyl)methylcarbamoyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 167067853
[3-[7'-[(2-fluoro-4-methylphenyl)methylcarbamoyl]-5'-hydroxy-3'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-1'-yl]propyl-(propan-2-yloxycarbonyloxymethoxy)phosphanyl]oxymethyl propan-2-yl carbonate
CID 167068008
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
3-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methyl-4',6'-dioxo-5'-phenylmethoxyspiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-1'-yl]propylphosphonous acid
CID 145314495

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide (CID 118183459) is N-[(3-chloro-4-fluorophenyl)methyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide is CN1C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)c(Cl)c3)cn2N(C)C12CCOC2.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide?
The InChIKey is MFABNVVCZLEKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O5/c1-24-19(30)15-17(28)16(27)12(9-26(15)25(2)20(24)5-6-31-10-20)18(29)23-8-11-3-4-14(22)13(21)7-11/h3-4,7,9,28H,5-6,8,10H2,1-2H3,(H,23,29).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide has a molecular weight of 450.85 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide is sourced from PubChem (CID 118183459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).