4-amino-6-[4-(2-fluorophenyl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C20H17FN4O2 — CID 67438134

IUPAC4-amino-6-[4-(2-fluorophenyl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCC1CN(c2ccc(-c3ccccc3F)cc2)C(=O)c2c(N)ncnc2O1
InChIInChI=1S/C20H17FN4O2/c1-12-10-25(20(26)17-18(22)23-11-24-19(17)27-12)14-8-6-13(7-9-14)15-4-2-3-5-16(15)21/h2-9,11-12H,10H2,1H3,(H2,22,23,24)
InChIKeyVGOIFGWHSSQNIA-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.29
Rot. Bonds2

About 4-amino-6-[4-(2-fluorophenyl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

4-amino-6-[4-(2-fluorophenyl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 67438134) has the molecular formula C20H17FN4O2 and a molecular weight of 364.38 g/mol. Its IUPAC name is 4-amino-6-[4-(2-fluorophenyl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-[4-(2-fluorophenyl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID67438134
Molecular FormulaC20H17FN4O2
Molecular Weight364.38 g/mol
Exact Mass364.13
IUPAC Name4-amino-6-[4-(2-fluorophenyl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCC1CN(c2ccc(-c3ccccc3F)cc2)C(=O)c2c(N)ncnc2O1
InChIInChI=1S/C20H17FN4O2/c1-12-10-25(20(26)17-18(22)23-11-24-19(17)27-12)14-8-6-13(7-9-14)15-4-2-3-5-16(15)21/h2-9,11-12H,10H2,1H3,(H2,22,23,24)
InChIKeyVGOIFGWHSSQNIA-UHFFFAOYSA-N
XLogP3.29
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(8R)-4-amino-6-[4-(2,6-difluorophenyl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 58464454
(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
(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-[(8R)-4-amino-8-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]-2-methylpropanoic acid
CID 46849764
(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-[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
3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-2-chlorobenzonitrile
CID 90668347
3-[4-[4-(chloromethyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-oxazolidin-2-one
CID 143068646
1-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 166365391
3-[4-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-fluorophenyl]-5-methyl-1,3-oxazolidin-2-one
CID 123298468
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

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[4-(2-fluorophenyl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-[4-(2-fluorophenyl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 67438134) is 4-amino-6-[4-(2-fluorophenyl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-amino-6-[4-(2-fluorophenyl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-[4-(2-fluorophenyl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is CC1CN(c2ccc(-c3ccccc3F)cc2)C(=O)c2c(N)ncnc2O1.
What is the InChIKey of 4-amino-6-[4-(2-fluorophenyl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is VGOIFGWHSSQNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2/c1-12-10-25(20(26)17-18(22)23-11-24-19(17)27-12)14-8-6-13(7-9-14)15-4-2-3-5-16(15)21/h2-9,11-12H,10H2,1H3,(H2,22,23,24).
What are the key properties of 4-amino-6-[4-(2-fluorophenyl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[4-(2-fluorophenyl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 364.38 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[4-(2-fluorophenyl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 67438134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).