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

C20H23N5O3 — CID 59440898

IUPAC6-[4-(1-acetylpiperidin-4-yl)phenyl]-4-amino-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCC(=O)N1CCC(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIInChI=1S/C20H23N5O3/c1-13(26)24-8-6-15(7-9-24)14-2-4-16(5-3-14)25-10-11-28-19-17(20(25)27)18(21)22-12-23-19/h2-5,12,15H,6-11H2,1H3,(H2,21,22,23)
InChIKeyVKEBPNZDNOUWJR-UHFFFAOYSA-N
MW381.44 g/mol
LogP1.82
Rot. Bonds2

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

6-[4-(1-acetylpiperidin-4-yl)phenyl]-4-amino-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 59440898) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 6-[4-(1-acetylpiperidin-4-yl)phenyl]-4-amino-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name6-[4-(1-acetylpiperidin-4-yl)phenyl]-4-amino-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID59440898
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name6-[4-(1-acetylpiperidin-4-yl)phenyl]-4-amino-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCC(=O)N1CCC(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIInChI=1S/C20H23N5O3/c1-13(26)24-8-6-15(7-9-24)14-2-4-16(5-3-14)25-10-11-28-19-17(20(25)27)18(21)22-12-23-19/h2-5,12,15H,6-11H2,1H3,(H2,21,22,23)
InChIKeyVKEBPNZDNOUWJR-UHFFFAOYSA-N
XLogP1.82
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[4-(1-acetylpiperidin-4-yl)phenyl]-4-amino-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-acetylpiperidin-4-yl)phenyl]-4-amino-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 6-[4-(1-acetylpiperidin-4-yl)phenyl]-4-amino-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 59440898) is 6-[4-(1-acetylpiperidin-4-yl)phenyl]-4-amino-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 6-[4-(1-acetylpiperidin-4-yl)phenyl]-4-amino-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 6-[4-(1-acetylpiperidin-4-yl)phenyl]-4-amino-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is CC(=O)N1CCC(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1.
What is the InChIKey of 6-[4-(1-acetylpiperidin-4-yl)phenyl]-4-amino-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is VKEBPNZDNOUWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-13(26)24-8-6-15(7-9-24)14-2-4-16(5-3-14)25-10-11-28-19-17(20(25)27)18(21)22-12-23-19/h2-5,12,15H,6-11H2,1H3,(H2,21,22,23).
What are the key properties of 6-[4-(1-acetylpiperidin-4-yl)phenyl]-4-amino-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
6-[4-(1-acetylpiperidin-4-yl)phenyl]-4-amino-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 381.44 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-acetylpiperidin-4-yl)phenyl]-4-amino-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 59440898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).