2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-3-fluorophenyl]cyclohexyl]acetic acid

C21H23FN4O4 — CID 59302526

IUPAC2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-3-fluorophenyl]cyclohexyl]acetic acid
SMILESNc1ncnc2c1C(=O)N(c1ccc(C3CCC(CC(=O)O)CC3)cc1F)CCO2
InChIInChI=1S/C21H23FN4O4/c22-15-10-14(13-3-1-12(2-4-13)9-17(27)28)5-6-16(15)26-7-8-30-20-18(21(26)29)19(23)24-11-25-20/h5-6,10-13H,1-4,7-9H2,(H,27,28)(H2,23,24,25)
InChIKeyIZSIOSMBEIXIKX-UHFFFAOYSA-N
MW414.44 g/mol
LogP2.99
Rot. Bonds4

About 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-3-fluorophenyl]cyclohexyl]acetic acid

2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-3-fluorophenyl]cyclohexyl]acetic acid (PubChem CID 59302526) has the molecular formula C21H23FN4O4 and a molecular weight of 414.44 g/mol. Its IUPAC name is 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-3-fluorophenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-3-fluorophenyl]cyclohexyl]acetic acid
PubChem CID59302526
Molecular FormulaC21H23FN4O4
Molecular Weight414.44 g/mol
Exact Mass414.17
IUPAC Name2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-3-fluorophenyl]cyclohexyl]acetic acid
SMILESNc1ncnc2c1C(=O)N(c1ccc(C3CCC(CC(=O)O)CC3)cc1F)CCO2
InChIInChI=1S/C21H23FN4O4/c22-15-10-14(13-3-1-12(2-4-13)9-17(27)28)5-6-16(15)26-7-8-30-20-18(21(26)29)19(23)24-11-25-20/h5-6,10-13H,1-4,7-9H2,(H,27,28)(H2,23,24,25)
InChIKeyIZSIOSMBEIXIKX-UHFFFAOYSA-N
XLogP2.99
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-(4-amino-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-[(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
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-[3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-fluorophenyl]-2-methylideneimidazolidin-1-yl]acetic acid
CID 121477972
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-[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
2-[4-[4-[4-amino-2-(4-cyclopropylbutoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
CID 66546088
2-[4-[4-[4-amino-2-(2-cyclopentylethoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
CID 66546279
2-[4-[4-[4-amino-2-(3-bicyclo[3.1.0]hexanylmethoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
CID 66546282
2-[4-[4-(4-amino-2-cyclopentyloxy-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetic acid
CID 66546092
4-amino-6-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 71771030

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-amino-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-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-3-fluorophenyl]cyclohexyl]acetic acid (CID 59302526) is 2-[4-[4-(4-amino-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-(4-amino-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-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-3-fluorophenyl]cyclohexyl]acetic acid is Nc1ncnc2c1C(=O)N(c1ccc(C3CCC(CC(=O)O)CC3)cc1F)CCO2.
What is the InChIKey of 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-3-fluorophenyl]cyclohexyl]acetic acid?
The InChIKey is IZSIOSMBEIXIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O4/c22-15-10-14(13-3-1-12(2-4-13)9-17(27)28)5-6-16(15)26-7-8-30-20-18(21(26)29)19(23)24-11-25-20/h5-6,10-13H,1-4,7-9H2,(H,27,28)(H2,23,24,25).
What are the key properties of 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-3-fluorophenyl]cyclohexyl]acetic acid?
2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-3-fluorophenyl]cyclohexyl]acetic acid has a molecular weight of 414.44 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-3-fluorophenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 59302526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).