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

C22H25FN4O4 — CID 68582867

IUPAC2-[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
SMILESC[C@@H]1CN(c2ccc(C3CCC(CC(=O)O)CC3)cc2F)C(=O)c2c(N)ncnc2O1
InChIInChI=1S/C22H25FN4O4/c1-12-10-27(22(30)19-20(24)25-11-26-21(19)31-12)17-7-6-15(9-16(17)23)14-4-2-13(3-5-14)8-18(28)29/h6-7,9,11-14H,2-5,8,10H2,1H3,(H,28,29)(H2,24,25,26)/t12-,13?,14?/m1/s1
InChIKeyPOYNONVMNUMKQH-IYXRBSQSSA-N
MW428.46 g/mol
LogP3.37
Rot. Bonds4

About 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

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 (PubChem CID 68582867) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID68582867
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC Name2-[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
SMILESC[C@@H]1CN(c2ccc(C3CCC(CC(=O)O)CC3)cc2F)C(=O)c2c(N)ncnc2O1
InChIInChI=1S/C22H25FN4O4/c1-12-10-27(22(30)19-20(24)25-11-26-21(19)31-12)17-7-6-15(9-16(17)23)14-4-2-13(3-5-14)8-18(28)29/h6-7,9,11-14H,2-5,8,10H2,1H3,(H,28,29)(H2,24,25,26)/t12-,13?,14?/m1/s1
InChIKeyPOYNONVMNUMKQH-IYXRBSQSSA-N
XLogP3.37
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-3-fluorophenyl]cyclohexyl]acetic acid
CID 59302526
(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
(8R)-4-amino-6-[4-(2,6-difluorophenyl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 58464454
4-amino-6-(3-fluoro-4-phenylmethoxyphenyl)-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 67438407
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
2-[4-[4-(4-methoxy-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetic acid
CID 71770540
2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]-N-ethylacetamide
CID 68581205
2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]-N-(N-hydroxy-C-methylcarbonimidoyl)acetamide
CID 173098283
2-[4-[5-[4-[[4-amino-6-[6-[4-(carboxymethyl)cyclohexyl]-3-pyridinyl]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-8-yl]amino]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]-2-pyridinyl]cyclohexyl]acetic acid
CID 123557090
2-[4-[4-[4-amino-2-(2-methylbutoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
CID 66546649
(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
2-[4-[5-(4-amino-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]cyclohexyl]acetic acid
CID 86269939

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CN(c2ccc(C3CCC(CC(=O)O)CC3)cc2F)C(=O)c2c(N)ncnc2O1.
What is the InChIKey of 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?
The InChIKey is POYNONVMNUMKQH-IYXRBSQSSA-N. The full InChI is InChI=1S/C22H25FN4O4/c1-12-10-27(22(30)19-20(24)25-11-26-21(19)31-12)17-7-6-15(9-16(17)23)14-4-2-13(3-5-14)8-18(28)29/h6-7,9,11-14H,2-5,8,10H2,1H3,(H,28,29)(H2,24,25,26)/t12-,13?,14?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 428.46 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68582867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).