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

C23H28FN5O6 — CID 54748157

IUPACN'-[(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
SMILESCC[C@H]1COC[C@H](N(C)C(=O)C(=O)N(C)C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n21
InChIInChI=1S/C23H28FN5O6/c1-5-15-11-35-12-16(28(4)23(34)22(33)27(2)3)19-26-17(18(30)21(32)29(15)19)20(31)25-10-13-6-8-14(24)9-7-13/h6-9,15-16,30H,5,10-12H2,1-4H3,(H,25,31)/t15-,16-/m0/s1
InChIKeyXQOVGKVFKNDBQG-HOTGVXAUSA-N
MW489.50 g/mol
LogP0.59
Rot. Bonds5

About 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

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 (PubChem CID 54748157) has the molecular formula C23H28FN5O6 and a molecular weight of 489.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[(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
PubChem CID54748157
Molecular FormulaC23H28FN5O6
Molecular Weight489.50 g/mol
Exact Mass489.20
IUPAC NameN'-[(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
SMILESCC[C@H]1COC[C@H](N(C)C(=O)C(=O)N(C)C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n21
InChIInChI=1S/C23H28FN5O6/c1-5-15-11-35-12-16(28(4)23(34)22(33)27(2)3)19-26-17(18(30)21(32)29(15)19)20(31)25-10-13-6-8-14(24)9-7-13/h6-9,15-16,30H,5,10-12H2,1-4H3,(H,25,31)/t15-,16-/m0/s1
InChIKeyXQOVGKVFKNDBQG-HOTGVXAUSA-N
XLogP0.59
TPSA134.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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'-[(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'-[(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
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
9-[(dimethylamino)methyl]-8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54686291
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
2-cyclopentyl-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
CID 146000243
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]methyl]-N,N,N'-trimethyloxamide
CID 143973240
N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-8-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N,N-dimethyl-N'-(2-methylpropyl)oxamide
CID 54684177
N'-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)oxamide
CID 59771051
N-[8-ethyl-4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-10-oxa-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide
CID 54741869

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H]1COC[C@H](N(C)C(=O)C(=O)N(C)C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n21.
What is the InChIKey of 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?
The InChIKey is XQOVGKVFKNDBQG-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H28FN5O6/c1-5-15-11-35-12-16(28(4)23(34)22(33)27(2)3)19-26-17(18(30)21(32)29(15)19)20(31)25-10-13-6-8-14(24)9-7-13/h6-9,15-16,30H,5,10-12H2,1-4H3,(H,25,31)/t15-,16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 489.50 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54748157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).