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

C20H16F2N4O2 — CID 58464454

IUPAC(8R)-4-amino-6-[4-(2,6-difluorophenyl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESC[C@@H]1CN(c2ccc(-c3c(F)cccc3F)cc2)C(=O)c2c(N)ncnc2O1
InChIInChI=1S/C20H16F2N4O2/c1-11-9-26(20(27)17-18(23)24-10-25-19(17)28-11)13-7-5-12(6-8-13)16-14(21)3-2-4-15(16)22/h2-8,10-11H,9H2,1H3,(H2,23,24,25)/t11-/m1/s1
InChIKeyNEAVNDDGKHZQQB-LLVKDONJSA-N
MW382.37 g/mol
LogP3.43
Rot. Bonds2

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

(8R)-4-amino-6-[4-(2,6-difluorophenyl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 58464454) has the molecular formula C20H16F2N4O2 and a molecular weight of 382.37 g/mol. Its IUPAC name is (8R)-4-amino-6-[4-(2,6-difluorophenyl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name(8R)-4-amino-6-[4-(2,6-difluorophenyl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID58464454
Molecular FormulaC20H16F2N4O2
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name(8R)-4-amino-6-[4-(2,6-difluorophenyl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESC[C@@H]1CN(c2ccc(-c3c(F)cccc3F)cc2)C(=O)c2c(N)ncnc2O1
InChIInChI=1S/C20H16F2N4O2/c1-11-9-26(20(27)17-18(23)24-10-25-19(17)28-11)13-7-5-12(6-8-13)16-14(21)3-2-4-15(16)22/h2-8,10-11H,9H2,1H3,(H2,23,24,25)/t11-/m1/s1
InChIKeyNEAVNDDGKHZQQB-LLVKDONJSA-N
XLogP3.43
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(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
(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-[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-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
3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-2-chlorobenzonitrile
CID 90668347
(5R)-3-(4-aminophenyl)-5-methyl-1,3-oxazolidin-2-one
CID 59742698
4-amino-6-(4-bromo-3-methylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 144792146
3-[4-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-3-fluorophenyl]-5-methyl-1,3-oxazolidin-2-one
CID 123298468

Frequently Asked Questions

What is the IUPAC name of (8R)-4-amino-6-[4-(2,6-difluorophenyl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of (8R)-4-amino-6-[4-(2,6-difluorophenyl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 58464454) is (8R)-4-amino-6-[4-(2,6-difluorophenyl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for (8R)-4-amino-6-[4-(2,6-difluorophenyl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for (8R)-4-amino-6-[4-(2,6-difluorophenyl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is C[C@@H]1CN(c2ccc(-c3c(F)cccc3F)cc2)C(=O)c2c(N)ncnc2O1.
What is the InChIKey of (8R)-4-amino-6-[4-(2,6-difluorophenyl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is NEAVNDDGKHZQQB-LLVKDONJSA-N. The full InChI is InChI=1S/C20H16F2N4O2/c1-11-9-26(20(27)17-18(23)24-10-25-19(17)28-11)13-7-5-12(6-8-13)16-14(21)3-2-4-15(16)22/h2-8,10-11H,9H2,1H3,(H2,23,24,25)/t11-/m1/s1.
What are the key properties of (8R)-4-amino-6-[4-(2,6-difluorophenyl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
(8R)-4-amino-6-[4-(2,6-difluorophenyl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 382.37 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-4-amino-6-[4-(2,6-difluorophenyl)phenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 58464454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).