N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide

C33H36FN5O5 — CID 164514850

IUPACN-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)C4CNC(=O)N(C)C4=O)c3C)c2C)cc(F)c1CN[C@@H]1CCC(=O)NC1
InChIInChI=1S/C33H36FN5O5/c1-18-22(20-13-27(34)25(29(14-20)44-4)16-35-21-11-12-30(40)36-15-21)7-5-8-23(18)24-9-6-10-28(19(24)2)38-31(41)26-17-37-33(43)39(3)32(26)42/h5-10,13-14,21,26,35H,11-12,15-17H2,1-4H3,(H,36,40)(H,37,43)(H,38,41)/t21-,26?/m1/s1
InChIKeyPPFZNJCCMJXABP-OSMGYRLQSA-N
MW601.68 g/mol
LogP3.89
Rot. Bonds8

About N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide

N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide (PubChem CID 164514850) has the molecular formula C33H36FN5O5 and a molecular weight of 601.68 g/mol. Its IUPAC name is N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide
PubChem CID164514850
Molecular FormulaC33H36FN5O5
Molecular Weight601.68 g/mol
Exact Mass601.27
IUPAC NameN-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)C4CNC(=O)N(C)C4=O)c3C)c2C)cc(F)c1CN[C@@H]1CCC(=O)NC1
InChIInChI=1S/C33H36FN5O5/c1-18-22(20-13-27(34)25(29(14-20)44-4)16-35-21-11-12-30(40)36-15-21)7-5-8-23(18)24-9-6-10-28(19(24)2)38-31(41)26-17-37-33(43)39(3)32(26)42/h5-10,13-14,21,26,35H,11-12,15-17H2,1-4H3,(H,36,40)(H,37,43)(H,38,41)/t21-,26?/m1/s1
InChIKeyPPFZNJCCMJXABP-OSMGYRLQSA-N
XLogP3.89
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.68
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide?
The IUPAC name of N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide (CID 164514850) is N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide.
What is the SMILES notation for N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide?
The canonical SMILES for N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)C4CNC(=O)N(C)C4=O)c3C)c2C)cc(F)c1CN[C@@H]1CCC(=O)NC1.
What is the InChIKey of N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide?
The InChIKey is PPFZNJCCMJXABP-OSMGYRLQSA-N. The full InChI is InChI=1S/C33H36FN5O5/c1-18-22(20-13-27(34)25(29(14-20)44-4)16-35-21-11-12-30(40)36-15-21)7-5-8-23(18)24-9-6-10-28(19(24)2)38-31(41)26-17-37-33(43)39(3)32(26)42/h5-10,13-14,21,26,35H,11-12,15-17H2,1-4H3,(H,36,40)(H,37,43)(H,38,41)/t21-,26?/m1/s1.
What are the key properties of N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide?
N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide has a molecular weight of 601.68 g/mol, XLogP of 3.89, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2,6-dioxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 164514850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).