(8R)-4-amino-6-[4-(2,4-difluorophenyl)-3-fluorophenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C20H15F3N4O2 — CID 58464417

IUPAC(8R)-4-amino-6-[4-(2,4-difluorophenyl)-3-fluorophenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESC[C@@H]1CN(c2ccc(-c3ccc(F)cc3F)c(F)c2)C(=O)c2c(N)ncnc2O1
InChIInChI=1S/C20H15F3N4O2/c1-10-8-27(20(28)17-18(24)25-9-26-19(17)29-10)12-3-5-14(16(23)7-12)13-4-2-11(21)6-15(13)22/h2-7,9-10H,8H2,1H3,(H2,24,25,26)/t10-/m1/s1
InChIKeyYZEFFYZXQQTIPL-SNVBAGLBSA-N
MW400.36 g/mol
LogP3.57
Rot. Bonds2

About (8R)-4-amino-6-[4-(2,4-difluorophenyl)-3-fluorophenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

(8R)-4-amino-6-[4-(2,4-difluorophenyl)-3-fluorophenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 58464417) has the molecular formula C20H15F3N4O2 and a molecular weight of 400.36 g/mol. Its IUPAC name is (8R)-4-amino-6-[4-(2,4-difluorophenyl)-3-fluorophenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name(8R)-4-amino-6-[4-(2,4-difluorophenyl)-3-fluorophenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID58464417
Molecular FormulaC20H15F3N4O2
Molecular Weight400.36 g/mol
Exact Mass400.11
IUPAC Name(8R)-4-amino-6-[4-(2,4-difluorophenyl)-3-fluorophenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESC[C@@H]1CN(c2ccc(-c3ccc(F)cc3F)c(F)c2)C(=O)c2c(N)ncnc2O1
InChIInChI=1S/C20H15F3N4O2/c1-10-8-27(20(28)17-18(24)25-9-26-19(17)29-10)12-3-5-14(16(23)7-12)13-4-2-11(21)6-15(13)22/h2-7,9-10H,8H2,1H3,(H2,24,25,26)/t10-/m1/s1
InChIKeyYZEFFYZXQQTIPL-SNVBAGLBSA-N
XLogP3.57
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8R)-4-amino-6-[4-(2,4-difluorophenyl)-3-fluorophenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of (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) is (8R)-4-amino-6-[4-(2,4-difluorophenyl)-3-fluorophenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for (8R)-4-amino-6-[4-(2,4-difluorophenyl)-3-fluorophenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for (8R)-4-amino-6-[4-(2,4-difluorophenyl)-3-fluorophenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is C[C@@H]1CN(c2ccc(-c3ccc(F)cc3F)c(F)c2)C(=O)c2c(N)ncnc2O1.
What is the InChIKey of (8R)-4-amino-6-[4-(2,4-difluorophenyl)-3-fluorophenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is YZEFFYZXQQTIPL-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H15F3N4O2/c1-10-8-27(20(28)17-18(24)25-9-26-19(17)29-10)12-3-5-14(16(23)7-12)13-4-2-11(21)6-15(13)22/h2-7,9-10H,8H2,1H3,(H2,24,25,26)/t10-/m1/s1.
What are the key properties of (8R)-4-amino-6-[4-(2,4-difluorophenyl)-3-fluorophenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
(8R)-4-amino-6-[4-(2,4-difluorophenyl)-3-fluorophenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 400.36 g/mol, XLogP of 3.57, 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-(2,4-difluorophenyl)-3-fluorophenyl]-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 58464417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).