N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(3S)-oxan-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide

C33H36ClFN4O5 — CID 164515010

About N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(3S)-oxan-3-yl]amino]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-[[[(3S)-oxan-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide (PubChem CID 164515010) has the molecular formula C33H36ClFN4O5 and a molecular weight of 623.13 g/mol. Its IUPAC name is N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(3S)-oxan-3-yl]amino]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-[[[(3S)-oxan-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide
• PubChem CID: 164515010
• Molecular Formula: C33H36ClFN4O5
• Molecular Weight: 623.13 g/mol
• Exact Mass: 622.24
• IUPAC Name: N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(3S)-oxan-3-yl]amino]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)c1CN[C@H]1CCCOC1
• InChI: InChI=1S/C33H36ClFN4O5/c1-19-22(9-6-12-28(19)37-31(40)26-17-38(2)33(42)39(3)32(26)41)24-11-5-10-23(30(24)34)20-14-27(35)25(29(15-20)43-4)16-36-21-8-7-13-44-18-21/h5-6,9-12,14-15,21,26,36H,7-8,13,16-18H2,1-4H3,(H,37,40)/t21-,26?/m0/s1
• InChIKey: LLOGLTSJXHEPTD-GVNKFJBHSA-N
• XLogP: 5.48
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.13
LogP ≤ 5	5.48
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-[[[(3S)-oxan-3-yl]amino]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-[[[(3S)-oxan-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide (CID 164515010) is N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(3S)-oxan-3-yl]amino]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-[[[(3S)-oxan-3-yl]amino]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-[[[(3S)-oxan-3-yl]amino]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)c1CN[C@H]1CCCOC1.

What is the InChIKey of N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(3S)-oxan-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide?

The InChIKey is LLOGLTSJXHEPTD-GVNKFJBHSA-N. The full InChI is InChI=1S/C33H36ClFN4O5/c1-19-22(9-6-12-28(19)37-31(40)26-17-38(2)33(42)39(3)32(26)41)24-11-5-10-23(30(24)34)20-14-27(35)25(29(15-20)43-4)16-36-21-8-7-13-44-18-21/h5-6,9-12,14-15,21,26,36H,7-8,13,16-18H2,1-4H3,(H,37,40)/t21-,26?/m0/s1.

What are the key properties of N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(3S)-oxan-3-yl]amino]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-[[[(3S)-oxan-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide has a molecular weight of 623.13 g/mol, XLogP of 5.48, 8 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-[[[(3S)-oxan-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 164515010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).