(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

C18H20FN3O4 — CID 143973229

IUPAC(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
SMILESCc1cc(CNC(=O)c2nc3n(c(=O)c2O)[C@H](C)COCC3)ccc1F
InChIInChI=1S/C18H20FN3O4/c1-10-7-12(3-4-13(10)19)8-20-17(24)15-16(23)18(25)22-11(2)9-26-6-5-14(22)21-15/h3-4,7,11,23H,5-6,8-9H2,1-2H3,(H,20,24)/t11-/m1/s1
InChIKeyQZSVFOKMVJAMPR-LLVKDONJSA-N
MW361.37 g/mol
LogP1.46
Rot. Bonds3

About (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

(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 (PubChem CID 143973229) has the molecular formula C18H20FN3O4 and a molecular weight of 361.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143973229
Molecular FormulaC18H20FN3O4
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name(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
SMILESCc1cc(CNC(=O)c2nc3n(c(=O)c2O)[C@H](C)COCC3)ccc1F
InChIInChI=1S/C18H20FN3O4/c1-10-7-12(3-4-13(10)19)8-20-17(24)15-16(23)18(25)22-11(2)9-26-6-5-14(22)21-15/h3-4,7,11,23H,5-6,8-9H2,1-2H3,(H,20,24)/t11-/m1/s1
InChIKeyQZSVFOKMVJAMPR-LLVKDONJSA-N
XLogP1.46
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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'-[[(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-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-1-methyl-2-morpholin-4-yl-6-oxopyrimidine-4-carboxamide
CID 54682039
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-[(4-fluoro-3-methylphenyl)methyl]-3-hydroxy-9-methyl-4,8-dioxo-6,7-dihydropyrimido[1,2-a]pyrimidine-2-carboxamide
CID 54677938
N-[(4-fluoro-3-methylphenyl)methyl]-6-hydroxy-5-oxo-1-propan-2-yl-2,3-dihydroimidazo[1,2-a]pyrimidine-7-carboxamide
CID 54680799
N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 54682023
N-[(4-fluoro-3-methylphenyl)methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-9,1'-cyclopentane]-2-carboxamide
CID 54704309
N-[(3-chloro-4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxopyrimidine-4-carboxamide
CID 54677530
9-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-1-[methyl(oxane-4-carbonyl)amino]-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide
CID 67977071
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-[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(CNC(=O)c2nc3n(c(=O)c2O)[C@H](C)COCC3)ccc1F.
What is the InChIKey of (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?
The InChIKey is QZSVFOKMVJAMPR-LLVKDONJSA-N. The full InChI is InChI=1S/C18H20FN3O4/c1-10-7-12(3-4-13(10)19)8-20-17(24)15-16(23)18(25)22-11(2)9-26-6-5-14(22)21-15/h3-4,7,11,23H,5-6,8-9H2,1-2H3,(H,20,24)/t11-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 361.37 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143973229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).