N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide

C35H37ClFN5O5 — CID 164514940

About N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide

N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide (PubChem CID 164514940) has the molecular formula C35H37ClFN5O5 and a molecular weight of 662.16 g/mol. Its IUPAC name is N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide
• PubChem CID: 164514940
• Molecular Formula: C35H37ClFN5O5
• Molecular Weight: 662.16 g/mol
• Exact Mass: 661.25
• IUPAC Name: N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide
• SMILES: COc1cc(-c2cccc(-c3cccc(NC(=O)C4CN(C)C(=O)N(C)C4=O)c3C)c2Cl)cc(F)c1CN1CCC2(CCNC2=O)C1
• InChI: InChI=1S/C35H37ClFN5O5/c1-20-22(7-6-10-28(20)39-31(43)26-17-40(2)34(46)41(3)32(26)44)24-9-5-8-23(30(24)36)21-15-27(37)25(29(16-21)47-4)18-42-14-12-35(19-42)11-13-38-33(35)45/h5-10,15-16,26H,11-14,17-19H2,1-4H3,(H,38,45)(H,39,43)
• InChIKey: SGVTVPQRYDOJIX-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.16
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide?

The IUPAC name of N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide (CID 164514940) is N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide.

What is the SMILES notation for N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide?

The canonical SMILES for N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)C4CN(C)C(=O)N(C)C4=O)c3C)c2Cl)cc(F)c1CN1CCC2(CCNC2=O)C1.

What is the InChIKey of N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide?

The InChIKey is SGVTVPQRYDOJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClFN5O5/c1-20-22(7-6-10-28(20)39-31(43)26-17-40(2)34(46)41(3)32(26)44)24-9-5-8-23(30(24)36)21-15-27(37)25(29(16-21)47-4)18-42-14-12-35(19-42)11-13-38-33(35)45/h5-10,15-16,26H,11-14,17-19H2,1-4H3,(H,38,45)(H,39,43).

What are the key properties of N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide?

N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide has a molecular weight of 662.16 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 164514940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).