N'-[(6R,10R)-6-ethyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide

C24H29FN4O6 — CID 158001766

IUPACN'-[(6R,10R)-6-ethyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide
SMILESCC[C@@H]1COC[C@H](N(C)C(=O)C(=O)N(C)C)c2nc(C(=O)CCc3ccc(F)cc3)c(O)c(=O)n21
InChIInChI=1S/C24H29FN4O6/c1-5-16-12-35-13-17(28(4)24(34)23(33)27(2)3)21-26-19(20(31)22(32)29(16)21)18(30)11-8-14-6-9-15(25)10-7-14/h6-7,9-10,16-17,31H,5,8,11-13H2,1-4H3/t16-,17+/m1/s1
InChIKeyFDUWKCSAGNIDHY-SJORKVTESA-N
MW488.52 g/mol
LogP1.47
Rot. Bonds6

About N'-[(6R,10R)-6-ethyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide

N'-[(6R,10R)-6-ethyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide (PubChem CID 158001766) has the molecular formula C24H29FN4O6 and a molecular weight of 488.52 g/mol. Its IUPAC name is N'-[(6R,10R)-6-ethyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide.

Molecular Properties

Compound NameN'-[(6R,10R)-6-ethyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide
PubChem CID158001766
Molecular FormulaC24H29FN4O6
Molecular Weight488.52 g/mol
Exact Mass488.21
IUPAC NameN'-[(6R,10R)-6-ethyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide
SMILESCC[C@@H]1COC[C@H](N(C)C(=O)C(=O)N(C)C)c2nc(C(=O)CCc3ccc(F)cc3)c(O)c(=O)n21
InChIInChI=1S/C24H29FN4O6/c1-5-16-12-35-13-17(28(4)24(34)23(33)27(2)3)21-26-19(20(31)22(32)29(16)21)18(30)11-8-14-6-9-15(25)10-7-14/h6-7,9-10,16-17,31H,5,8,11-13H2,1-4H3/t16-,17+/m1/s1
InChIKeyFDUWKCSAGNIDHY-SJORKVTESA-N
XLogP1.47
TPSA122.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N'-[(6R,10R)-6-ethyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide with MolForge

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Related Compounds

N'-[(6S,10S)-6-ethyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide
CID 158001763
N'-[(6S,10R)-6-ethyl-2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide
CID 54748157
tert-butyl N-[(6S,10S)-6-ethyl-2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N-methylcarbamate
CID 59271799
N'-[(6R,10R)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide
CID 54748155
N-[[2-[but-3-enyl(methyl)amino]-4-fluorophenyl]methyl]-6-ethyl-3-hydroxy-10-[methyl(prop-2-enoyl)amino]-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide
CID 123469584
2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-8,9-dimethyl-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one
CID 58476882
2-[2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-8-yl]-N,N-dimethyl-2-oxoacetamide
CID 58476832
N'-[4-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-6-oxo-10-oxa-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N,N,N'-trimethyloxamide
CID 58063654
N'-[2-[3-(3-chloro-4-methylphenyl)propanoyl]-8-cyclopropyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N,N'-trimethyloxamide
CID 58476827
methyl (6S)-10-bromo-6-ethyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate
CID 89084981
2-[(2S)-2-[4-[3-(4-fluoro-2-methoxyphenyl)propanoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]pyrrolidin-1-yl]-N,N-dimethyl-2-oxoacetamide
CID 58136281
tert-butyl N-[(6S,10R)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N-methylcarbamate
CID 59271894

Frequently Asked Questions

What is the IUPAC name of N'-[(6R,10R)-6-ethyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide?
The IUPAC name of N'-[(6R,10R)-6-ethyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide (CID 158001766) is N'-[(6R,10R)-6-ethyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide.
What is the SMILES notation for N'-[(6R,10R)-6-ethyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide?
The canonical SMILES for N'-[(6R,10R)-6-ethyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide is CC[C@@H]1COC[C@H](N(C)C(=O)C(=O)N(C)C)c2nc(C(=O)CCc3ccc(F)cc3)c(O)c(=O)n21.
What is the InChIKey of N'-[(6R,10R)-6-ethyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide?
The InChIKey is FDUWKCSAGNIDHY-SJORKVTESA-N. The full InChI is InChI=1S/C24H29FN4O6/c1-5-16-12-35-13-17(28(4)24(34)23(33)27(2)3)21-26-19(20(31)22(32)29(16)21)18(30)11-8-14-6-9-15(25)10-7-14/h6-7,9-10,16-17,31H,5,8,11-13H2,1-4H3/t16-,17+/m1/s1.
What are the key properties of N'-[(6R,10R)-6-ethyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide?
N'-[(6R,10R)-6-ethyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide has a molecular weight of 488.52 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(6R,10R)-6-ethyl-2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N,N'-trimethyloxamide is sourced from PubChem (CID 158001766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).