2-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]-2-methylpropanoic acid

C18H20N4O4 — CID 46849764

IUPAC2-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]-2-methylpropanoic acid
SMILESC[C@@H]1CN(c2ccc(C(C)(C)C(=O)O)cc2)C(=O)c2c(N)ncnc2O1
InChIInChI=1S/C18H20N4O4/c1-10-8-22(16(23)13-14(19)20-9-21-15(13)26-10)12-6-4-11(5-7-12)18(2,3)17(24)25/h4-7,9-10H,8H2,1-3H3,(H,24,25)(H2,19,20,21)/t10-/m1/s1
InChIKeyZOMDPXTVKLFLSZ-SNVBAGLBSA-N
MW356.38 g/mol
LogP1.85
Rot. Bonds3

About 2-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]-2-methylpropanoic acid

2-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]-2-methylpropanoic acid (PubChem CID 46849764) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 2-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]-2-methylpropanoic acid
PubChem CID46849764
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name2-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]-2-methylpropanoic acid
SMILESC[C@@H]1CN(c2ccc(C(C)(C)C(=O)O)cc2)C(=O)c2c(N)ncnc2O1
InChIInChI=1S/C18H20N4O4/c1-10-8-22(16(23)13-14(19)20-9-21-15(13)26-10)12-6-4-11(5-7-12)18(2,3)17(24)25/h4-7,9-10H,8H2,1-3H3,(H,24,25)(H2,19,20,21)/t10-/m1/s1
InChIKeyZOMDPXTVKLFLSZ-SNVBAGLBSA-N
XLogP1.85
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]-2-methylpropanoic acid with MolForge

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Related Compounds

(8R)-4-amino-6-[4-(2-ethoxypropan-2-yl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 59440885
(8R)-4-amino-6-[4-(2,6-difluorophenyl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 58464454
2-methyl-2-[4-(9-methyl-8-oxa-4,6,11-triazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl)phenyl]propanamide
CID 90685711
4-amino-6-[4-(2-fluorophenyl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 67438134
(8R)-4-amino-6-[4-(2,4-difluorophenyl)-3-fluorophenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 58464417
4-amino-6-(3-fluoro-4-phenylmethoxyphenyl)-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 67438407
2-[4-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]-3-fluorophenyl]cyclohexyl]acetic acid
CID 68582867
(8R)-4-amino-6-[4-(2-chloro-6-isocyanophenyl)-3-fluorophenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 58464433
2-methyl-2-[4-(3-methylazetidin-1-yl)phenyl]propanoic acid
CID 80555820
4-amino-6-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 71771030
2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohex-3-en-1-yl]propanoic acid
CID 68582217
(5R)-3-(4-aminophenyl)-5-methyl-1,3-oxazolidin-2-one
CID 59742698

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]-2-methylpropanoic acid (CID 46849764) is 2-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]-2-methylpropanoic acid is C[C@@H]1CN(c2ccc(C(C)(C)C(=O)O)cc2)C(=O)c2c(N)ncnc2O1.
What is the InChIKey of 2-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]-2-methylpropanoic acid?
The InChIKey is ZOMDPXTVKLFLSZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-10-8-22(16(23)13-14(19)20-9-21-15(13)26-10)12-6-4-11(5-7-12)18(2,3)17(24)25/h4-7,9-10H,8H2,1-3H3,(H,24,25)(H2,19,20,21)/t10-/m1/s1.
What are the key properties of 2-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]-2-methylpropanoic acid?
2-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 356.38 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 46849764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).