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

C23H28FN5O6 — CID 54748155

IUPACN'-[(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
SMILESCc1cc(CNC(=O)c2nc3n(c(=O)c2O)[C@H](C)COC[C@@H]3N(C)C(=O)C(=O)N(C)C)ccc1F
InChIInChI=1S/C23H28FN5O6/c1-12-8-14(6-7-15(12)24)9-25-20(31)17-18(30)21(32)29-13(2)10-35-11-16(19(29)26-17)28(5)23(34)22(33)27(3)4/h6-8,13,16,30H,9-11H2,1-5H3,(H,25,31)/t13-,16+/m1/s1
InChIKeyLYGRPBCSEZRRMB-CJNGLKHVSA-N
MW489.50 g/mol
LogP0.51
Rot. Bonds4

About 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

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 (PubChem CID 54748155) has the molecular formula C23H28FN5O6 and a molecular weight of 489.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[(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
PubChem CID54748155
Molecular FormulaC23H28FN5O6
Molecular Weight489.50 g/mol
Exact Mass489.20
IUPAC NameN'-[(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
SMILESCc1cc(CNC(=O)c2nc3n(c(=O)c2O)[C@H](C)COC[C@@H]3N(C)C(=O)C(=O)N(C)C)ccc1F
InChIInChI=1S/C23H28FN5O6/c1-12-8-14(6-7-15(12)24)9-25-20(31)17-18(30)21(32)29-13(2)10-35-11-16(19(29)26-17)28(5)23(34)22(33)27(3)4/h6-8,13,16,30H,9-11H2,1-5H3,(H,25,31)/t13-,16+/m1/s1
InChIKeyLYGRPBCSEZRRMB-CJNGLKHVSA-N
XLogP0.51
TPSA134.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-7,7-dimethyl-4-oxo-6,8,9,10-tetrahydropyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-3-hydroxy-7-methoxy-7-methyl-4-oxo-6,8,9,10-tetrahydropyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[2-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-6-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N,N,N'-trimethyloxamide;N'-[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 161324065
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
(6R)-N-[(4-fluoro-3-methylphenyl)methyl]-3-hydroxy-6-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxamide
CID 143973229
N'-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide
CID 59771044
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-[(10R)-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[8.2.1.02,7]trideca-2,4-dien-12-yl]-N',N'-dimethyloxamide
CID 91382525
N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-1-methyl-2-morpholin-4-yl-6-oxopyrimidine-4-carboxamide
CID 54682039
N'-[2-[(3-chloro-4-methylphenyl)methylcarbamoyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]-N,N,N'-trimethyloxamide
CID 59771064

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(CNC(=O)c2nc3n(c(=O)c2O)[C@H](C)COC[C@@H]3N(C)C(=O)C(=O)N(C)C)ccc1F.
What is the InChIKey of 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?
The InChIKey is LYGRPBCSEZRRMB-CJNGLKHVSA-N. The full InChI is InChI=1S/C23H28FN5O6/c1-12-8-14(6-7-15(12)24)9-25-20(31)17-18(30)21(32)29-13(2)10-35-11-16(19(29)26-17)28(5)23(34)22(33)27(3)4/h6-8,13,16,30H,9-11H2,1-5H3,(H,25,31)/t13-,16+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 489.50 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54748155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).