N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-(propan-2-ylideneamino)oxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide

C24H26F2N4O5 — CID 176979413

IUPACN-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-(propan-2-ylideneamino)oxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
SMILESCC(C)=NOC1CCC(C)N2CC1n1cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c1C2=O
InChIInChI=1S/C24H26F2N4O5/c1-12(2)28-35-19-7-4-13(3)29-11-18(19)30-10-16(21(31)22(32)20(30)24(29)34)23(33)27-9-14-5-6-15(25)8-17(14)26/h5-6,8,10,13,18-19,32H,4,7,9,11H2,1-3H3,(H,27,33)
InChIKeyJMSSFLOCVUREIG-UHFFFAOYSA-N
MW488.49 g/mol
LogP2.72
Rot. Bonds5

About N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-(propan-2-ylideneamino)oxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide

N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-(propan-2-ylideneamino)oxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide (PubChem CID 176979413) has the molecular formula C24H26F2N4O5 and a molecular weight of 488.49 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-(propan-2-ylideneamino)oxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-(propan-2-ylideneamino)oxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
PubChem CID176979413
Molecular FormulaC24H26F2N4O5
Molecular Weight488.49 g/mol
Exact Mass488.19
IUPAC NameN-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-(propan-2-ylideneamino)oxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
SMILESCC(C)=NOC1CCC(C)N2CC1n1cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c1C2=O
InChIInChI=1S/C24H26F2N4O5/c1-12(2)28-35-19-7-4-13(3)29-11-18(19)30-10-16(21(31)22(32)20(30)24(29)34)23(33)27-9-14-5-6-15(25)8-17(14)26/h5-6,8,10,13,18-19,32H,4,7,9,11H2,1-3H3,(H,27,33)
InChIKeyJMSSFLOCVUREIG-UHFFFAOYSA-N
XLogP2.72
TPSA113.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-(propan-2-ylideneamino)oxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide with MolForge

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Related Compounds

(1R,10S,13R)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 164757466
N-[(2,4-difluorophenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 164757481
(1R,10S,13R)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R,10S,13R)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-13-methoxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide;ethanol
CID 164957940
[(1R,10S,13R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-10-methyl-5,8-dioxo-13-(propan-2-ylideneamino)oxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-dien-6-yl] 3-methyl-3-(2,4,6-trimethylphenyl)butanoate;methanol;hydroiodide
CID 176979359
N-[(2,4-difluorophenyl)methyl]-13-[(2E)-3-fluoro-2-hydroxyiminopropyl]-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 169236965
(1R,10R,13S)-N-[(2,4-difluorophenyl)methyl]-10-(fluoromethyl)-6-hydroxy-13-methoxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 163235254
N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methanol
CID 163235218
(1R,10S,14R)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-oxa-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide
CID 174004859
(1R,10S,13S)-13-fluoro-6-hydroxy-10-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 155145624
(1'R,5R,10'S)-N-[(2,4-difluorophenyl)methyl]-3-ethyl-6'-hydroxy-10'-methyl-5',8'-dioxospiro[1,4,2-dioxazole-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
CID 169314442
(1R,10S,13S)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-3'-(trideuteriomethoxy)spiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
CID 169314883
(10S,13R)-6-hydroxy-13-(2-hydroxyethoxymethyl)-10-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 169236850

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-(propan-2-ylideneamino)oxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-(propan-2-ylideneamino)oxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide (CID 176979413) is N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-(propan-2-ylideneamino)oxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-(propan-2-ylideneamino)oxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-(propan-2-ylideneamino)oxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide is CC(C)=NOC1CCC(C)N2CC1n1cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c1C2=O.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-(propan-2-ylideneamino)oxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?
The InChIKey is JMSSFLOCVUREIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O5/c1-12(2)28-35-19-7-4-13(3)29-11-18(19)30-10-16(21(31)22(32)20(30)24(29)34)23(33)27-9-14-5-6-15(25)8-17(14)26/h5-6,8,10,13,18-19,32H,4,7,9,11H2,1-3H3,(H,27,33).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-(propan-2-ylideneamino)oxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?
N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-(propan-2-ylideneamino)oxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide has a molecular weight of 488.49 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-(propan-2-ylideneamino)oxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide is sourced from PubChem (CID 176979413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).