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

C23H28N6O4 — CID 173098283

IUPAC2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]-N-(N-hydroxy-C-methylcarbonimidoyl)acetamide
SMILESCC(=NO)NC(=O)CC1CCC(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIInChI=1S/C23H28N6O4/c1-14(28-32)27-19(30)12-15-2-4-16(5-3-15)17-6-8-18(9-7-17)29-10-11-33-22-20(23(29)31)21(24)25-13-26-22/h6-9,13,15-16,32H,2-5,10-12H2,1H3,(H2,24,25,26)(H,27,28,30)
InChIKeyFZHMVAJQTQZHGI-UHFFFAOYSA-N
MW452.52 g/mol
LogP2.69
Rot. Bonds4

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

2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]-N-(N-hydroxy-C-methylcarbonimidoyl)acetamide (PubChem CID 173098283) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 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]-N-(N-hydroxy-C-methylcarbonimidoyl)acetamide.

Molecular Properties

Compound Name2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]-N-(N-hydroxy-C-methylcarbonimidoyl)acetamide
PubChem CID173098283
Molecular FormulaC23H28N6O4
Molecular Weight452.52 g/mol
Exact Mass452.22
IUPAC Name2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]-N-(N-hydroxy-C-methylcarbonimidoyl)acetamide
SMILESCC(=NO)NC(=O)CC1CCC(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIInChI=1S/C23H28N6O4/c1-14(28-32)27-19(30)12-15-2-4-16(5-3-15)17-6-8-18(9-7-17)29-10-11-33-22-20(23(29)31)21(24)25-13-26-22/h6-9,13,15-16,32H,2-5,10-12H2,1H3,(H2,24,25,26)(H,27,28,30)
InChIKeyFZHMVAJQTQZHGI-UHFFFAOYSA-N
XLogP2.69
TPSA143.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]-N-(N-hydroxy-C-methylcarbonimidoyl)acetamide with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]-N-ethylacetamide
CID 68581205
4-amino-6-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 71771030
2-[4-[4-(4-methoxy-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetic acid
CID 71770540
methyl 2-[4-[4-(4-amino-2-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetate
CID 91041190
2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-3-fluorophenyl]cyclohexyl]acetic acid
CID 59302526
2-[4-[5-[4-[[4-amino-6-[6-[4-(carboxymethyl)cyclohexyl]-3-pyridinyl]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-8-yl]amino]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]-2-pyridinyl]cyclohexyl]acetic acid
CID 123557090
2-[4-[4-[4-amino-2-(2-methylbutoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
CID 66546649
2-[4-[4-[4-amino-2-(4-cyclopropylbutoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
CID 66546088
2-[4-[4-[4-amino-2-[(2,2-dimethylcyclopropyl)methoxy]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
CID 66548777
2-[4-[4-(4-amino-2-cyclopentyloxy-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetic acid
CID 66546092
2-[4-[4-[4-amino-5-oxo-2-(3-propan-2-yloxypropoxy)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
CID 66548048
2-[4-[4-[4-amino-2-(2-cyclopentylethoxy)-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
CID 66546279

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]-N-(N-hydroxy-C-methylcarbonimidoyl)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]-N-(N-hydroxy-C-methylcarbonimidoyl)acetamide (CID 173098283) is 2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]-N-(N-hydroxy-C-methylcarbonimidoyl)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]-N-(N-hydroxy-C-methylcarbonimidoyl)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]-N-(N-hydroxy-C-methylcarbonimidoyl)acetamide is CC(=NO)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]-N-(N-hydroxy-C-methylcarbonimidoyl)acetamide?
The InChIKey is FZHMVAJQTQZHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O4/c1-14(28-32)27-19(30)12-15-2-4-16(5-3-15)17-6-8-18(9-7-17)29-10-11-33-22-20(23(29)31)21(24)25-13-26-22/h6-9,13,15-16,32H,2-5,10-12H2,1H3,(H2,24,25,26)(H,27,28,30).
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]-N-(N-hydroxy-C-methylcarbonimidoyl)acetamide?
2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]-N-(N-hydroxy-C-methylcarbonimidoyl)acetamide has a molecular weight of 452.52 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 8 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]-N-(N-hydroxy-C-methylcarbonimidoyl)acetamide is sourced from PubChem (CID 173098283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).