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

C19H14F2N4O2 — CID 58464510

IUPAC4-amino-6-[4-(2,6-difluorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)N(c1ccc(-c3c(F)cccc3F)cc1)CCO2
InChIInChI=1S/C19H14F2N4O2/c20-13-2-1-3-14(21)15(13)11-4-6-12(7-5-11)25-8-9-27-18-16(19(25)26)17(22)23-10-24-18/h1-7,10H,8-9H2,(H2,22,23,24)
InChIKeyZLCNDVRYDBVYLO-UHFFFAOYSA-N
MW368.34 g/mol
LogP3.04
Rot. Bonds2

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

4-amino-6-[4-(2,6-difluorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 58464510) has the molecular formula C19H14F2N4O2 and a molecular weight of 368.34 g/mol. Its IUPAC name is 4-amino-6-[4-(2,6-difluorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-[4-(2,6-difluorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID58464510
Molecular FormulaC19H14F2N4O2
Molecular Weight368.34 g/mol
Exact Mass368.11
IUPAC Name4-amino-6-[4-(2,6-difluorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)N(c1ccc(-c3c(F)cccc3F)cc1)CCO2
InChIInChI=1S/C19H14F2N4O2/c20-13-2-1-3-14(21)15(13)11-4-6-12(7-5-11)25-8-9-27-18-16(19(25)26)17(22)23-10-24-18/h1-7,10H,8-9H2,(H2,22,23,24)
InChIKeyZLCNDVRYDBVYLO-UHFFFAOYSA-N
XLogP3.04
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[4-(2,6-difluorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-[4-(2,6-difluorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 58464510) is 4-amino-6-[4-(2,6-difluorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-amino-6-[4-(2,6-difluorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-[4-(2,6-difluorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is Nc1ncnc2c1C(=O)N(c1ccc(-c3c(F)cccc3F)cc1)CCO2.
What is the InChIKey of 4-amino-6-[4-(2,6-difluorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is ZLCNDVRYDBVYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4O2/c20-13-2-1-3-14(21)15(13)11-4-6-12(7-5-11)25-8-9-27-18-16(19(25)26)17(22)23-10-24-18/h1-7,10H,8-9H2,(H2,22,23,24).
What are the key properties of 4-amino-6-[4-(2,6-difluorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[4-(2,6-difluorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 368.34 g/mol, XLogP of 3.04, 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-(2,6-difluorophenyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 58464510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).