4-(10'-chloro-9'-hydroxy-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-carboximidoyl)-2-fluorobenzonitrile

C24H20ClFN6O5 — CID 136653120

IUPAC4-(10'-chloro-9'-hydroxy-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-carboximidoyl)-2-fluorobenzonitrile
SMILES[H]/N=C(\c1ccc(C#N)c(F)c1)c1nc2c(c(Cl)c1O)N1CC(C)OC(C)C1C1(C2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C24H20ClFN6O5/c1-9-8-32-18-14(6-24(20(32)10(2)37-9)21(34)30-23(36)31-22(24)35)29-17(19(33)15(18)25)16(28)11-3-4-12(7-27)13(26)5-11/h3-5,9-10,20,28,33H,6,8H2,1-2H3,(H2,30,31,34,35,36)/b28-16+
InChIKeyKYNAHOJYZCRILF-LQKURTRISA-N
MW526.91 g/mol
LogP1.76
Rot. Bonds2

About 4-(10'-chloro-9'-hydroxy-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-carboximidoyl)-2-fluorobenzonitrile

4-(10'-chloro-9'-hydroxy-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-carboximidoyl)-2-fluorobenzonitrile (PubChem CID 136653120) has the molecular formula C24H20ClFN6O5 and a molecular weight of 526.91 g/mol. Its IUPAC name is 4-(10'-chloro-9'-hydroxy-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-carboximidoyl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-(10'-chloro-9'-hydroxy-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-carboximidoyl)-2-fluorobenzonitrile
PubChem CID136653120
Molecular FormulaC24H20ClFN6O5
Molecular Weight526.91 g/mol
Exact Mass526.12
IUPAC Name4-(10'-chloro-9'-hydroxy-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-carboximidoyl)-2-fluorobenzonitrile
SMILES[H]/N=C(\c1ccc(C#N)c(F)c1)c1nc2c(c(Cl)c1O)N1CC(C)OC(C)C1C1(C2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C24H20ClFN6O5/c1-9-8-32-18-14(6-24(20(32)10(2)37-9)21(34)30-23(36)31-22(24)35)29-17(19(33)15(18)25)16(28)11-3-4-12(7-27)13(26)5-11/h3-5,9-10,20,28,33H,6,8H2,1-2H3,(H2,30,31,34,35,36)/b28-16+
InChIKeyKYNAHOJYZCRILF-LQKURTRISA-N
XLogP1.76
TPSA168.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.91
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-(10'-chloro-9'-hydroxy-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-carboximidoyl)-2-fluorobenzonitrile 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

10'-chloro-9'-hydroxy-2',4'-dimethyl-8'-(4-methyl-1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-2,4,6-trione
CID 136628705
5-[(4'S)-10'-chloro-9'-hydroxy-4'-methyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-carboximidoyl]pyridine-2-carboxamide
CID 143975136
17'-chloro-4',6'-dimethyl-13'-pyridin-3-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione
CID 76791412
5-[(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-13'-yl]pyridine-2-carboxamide
CID 58457064
(2'R)-10'-fluoro-9'-hydroxy-2',4'-dimethyl-8'-(5-morpholin-4-ylpyrazine-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 143975108
(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(1,3-thiazol-5-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione
CID 58457149
(2'R,4'S,4'aS)-N-[(3-chloro-4-fluorophenyl)methyl]-10'-fluoro-N,2',4'-trimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxamide
CID 58847046
(2'R,4'S,4'aS)-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carbonitrile
CID 58847060
(4R,6S,7S)-17-chloro-N-[(4-cyanophenyl)methyl]-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,11,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene-8,3'-piperidine]-13-carboxamide
CID 58457004
4-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-yl]pyrimidine-2-carbonitrile
CID 45254029
(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraene]-2,4,6-trione
CID 151703167
(2'R,4'S,4'aS)-8'-[(3aR,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-3-carboximidoyl]-10'-fluoro-9'-hydroxy-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 162483577

Frequently Asked Questions

What is the IUPAC name of 4-(10'-chloro-9'-hydroxy-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-carboximidoyl)-2-fluorobenzonitrile?
The IUPAC name of 4-(10'-chloro-9'-hydroxy-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-carboximidoyl)-2-fluorobenzonitrile (CID 136653120) is 4-(10'-chloro-9'-hydroxy-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-carboximidoyl)-2-fluorobenzonitrile.
What is the SMILES notation for 4-(10'-chloro-9'-hydroxy-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-carboximidoyl)-2-fluorobenzonitrile?
The canonical SMILES for 4-(10'-chloro-9'-hydroxy-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-carboximidoyl)-2-fluorobenzonitrile is [H]/N=C(\c1ccc(C#N)c(F)c1)c1nc2c(c(Cl)c1O)N1CC(C)OC(C)C1C1(C2)C(=O)NC(=O)NC1=O.
What is the InChIKey of 4-(10'-chloro-9'-hydroxy-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-carboximidoyl)-2-fluorobenzonitrile?
The InChIKey is KYNAHOJYZCRILF-LQKURTRISA-N. The full InChI is InChI=1S/C24H20ClFN6O5/c1-9-8-32-18-14(6-24(20(32)10(2)37-9)21(34)30-23(36)31-22(24)35)29-17(19(33)15(18)25)16(28)11-3-4-12(7-27)13(26)5-11/h3-5,9-10,20,28,33H,6,8H2,1-2H3,(H2,30,31,34,35,36)/b28-16+.
What are the key properties of 4-(10'-chloro-9'-hydroxy-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-carboximidoyl)-2-fluorobenzonitrile?
4-(10'-chloro-9'-hydroxy-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-carboximidoyl)-2-fluorobenzonitrile has a molecular weight of 526.91 g/mol, XLogP of 1.76, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10'-chloro-9'-hydroxy-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-carboximidoyl)-2-fluorobenzonitrile is sourced from PubChem (CID 136653120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).