2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetamide

C21H25N5O3 — CID 67027009

IUPAC2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetamide
SMILESNC(=O)CC1CCC(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIInChI=1S/C21H25N5O3/c22-17(27)11-13-1-3-14(4-2-13)15-5-7-16(8-6-15)26-9-10-29-20-18(21(26)28)19(23)24-12-25-20/h5-8,12-14H,1-4,9-11H2,(H2,22,27)(H2,23,24,25)
InChIKeyNCMANXCQHVNYDA-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.25
Rot. Bonds4

About 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetamide

2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetamide (PubChem CID 67027009) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetamide
PubChem CID67027009
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetamide
SMILESNC(=O)CC1CCC(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIInChI=1S/C21H25N5O3/c22-17(27)11-13-1-3-14(4-2-13)15-5-7-16(8-6-15)26-9-10-29-20-18(21(26)28)19(23)24-12-25-20/h5-8,12-14H,1-4,9-11H2,(H2,22,27)(H2,23,24,25)
InChIKeyNCMANXCQHVNYDA-UHFFFAOYSA-N
XLogP2.25
TPSA124.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetamide 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 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetamide?
The IUPAC name of 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetamide (CID 67027009) is 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetamide?
The canonical SMILES for 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetamide is NC(=O)CC1CCC(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1.
What is the InChIKey of 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetamide?
The InChIKey is NCMANXCQHVNYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c22-17(27)11-13-1-3-14(4-2-13)15-5-7-16(8-6-15)26-9-10-29-20-18(21(26)28)19(23)24-12-25-20/h5-8,12-14H,1-4,9-11H2,(H2,22,27)(H2,23,24,25).
What are the key properties of 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetamide?
2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetamide has a molecular weight of 395.46 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetamide is sourced from PubChem (CID 67027009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).