[7-(3-chlorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-5-yl]-[(2,6-dimethoxypyrimidin-4-yl)amino]methanol

C21H22ClN5O4 — CID 123860869

IUPAC[7-(3-chlorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-5-yl]-[(2,6-dimethoxypyrimidin-4-yl)amino]methanol
SMILESCOc1cc(NC(O)N2CCCOc3ccc(-c4cccc(Cl)c4)nc32)nc(OC)n1
InChIInChI=1S/C21H22ClN5O4/c1-29-18-12-17(24-20(26-18)30-2)25-21(28)27-9-4-10-31-16-8-7-15(23-19(16)27)13-5-3-6-14(22)11-13/h3,5-8,11-12,21,28H,4,9-10H2,1-2H3,(H,24,25,26)
InChIKeyFEWZFUAEWHTHQQ-UHFFFAOYSA-N
MW443.89 g/mol
LogP3.19
Rot. Bonds6

About [7-(3-chlorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-5-yl]-[(2,6-dimethoxypyrimidin-4-yl)amino]methanol

[7-(3-chlorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-5-yl]-[(2,6-dimethoxypyrimidin-4-yl)amino]methanol (PubChem CID 123860869) has the molecular formula C21H22ClN5O4 and a molecular weight of 443.89 g/mol. Its IUPAC name is [7-(3-chlorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-5-yl]-[(2,6-dimethoxypyrimidin-4-yl)amino]methanol.

Molecular Properties

Compound Name[7-(3-chlorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-5-yl]-[(2,6-dimethoxypyrimidin-4-yl)amino]methanol
PubChem CID123860869
Molecular FormulaC21H22ClN5O4
Molecular Weight443.89 g/mol
Exact Mass443.14
IUPAC Name[7-(3-chlorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-5-yl]-[(2,6-dimethoxypyrimidin-4-yl)amino]methanol
SMILESCOc1cc(NC(O)N2CCCOc3ccc(-c4cccc(Cl)c4)nc32)nc(OC)n1
InChIInChI=1S/C21H22ClN5O4/c1-29-18-12-17(24-20(26-18)30-2)25-21(28)27-9-4-10-31-16-8-7-15(23-19(16)27)13-5-3-6-14(22)11-13/h3,5-8,11-12,21,28H,4,9-10H2,1-2H3,(H,24,25,26)
InChIKeyFEWZFUAEWHTHQQ-UHFFFAOYSA-N
XLogP3.19
TPSA101.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [7-(3-chlorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-5-yl]-[(2,6-dimethoxypyrimidin-4-yl)amino]methanol 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 [7-(3-chlorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-5-yl]-[(2,6-dimethoxypyrimidin-4-yl)amino]methanol?
The IUPAC name of [7-(3-chlorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-5-yl]-[(2,6-dimethoxypyrimidin-4-yl)amino]methanol (CID 123860869) is [7-(3-chlorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-5-yl]-[(2,6-dimethoxypyrimidin-4-yl)amino]methanol.
What is the SMILES notation for [7-(3-chlorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-5-yl]-[(2,6-dimethoxypyrimidin-4-yl)amino]methanol?
The canonical SMILES for [7-(3-chlorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-5-yl]-[(2,6-dimethoxypyrimidin-4-yl)amino]methanol is COc1cc(NC(O)N2CCCOc3ccc(-c4cccc(Cl)c4)nc32)nc(OC)n1.
What is the InChIKey of [7-(3-chlorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-5-yl]-[(2,6-dimethoxypyrimidin-4-yl)amino]methanol?
The InChIKey is FEWZFUAEWHTHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O4/c1-29-18-12-17(24-20(26-18)30-2)25-21(28)27-9-4-10-31-16-8-7-15(23-19(16)27)13-5-3-6-14(22)11-13/h3,5-8,11-12,21,28H,4,9-10H2,1-2H3,(H,24,25,26).
What are the key properties of [7-(3-chlorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-5-yl]-[(2,6-dimethoxypyrimidin-4-yl)amino]methanol?
[7-(3-chlorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-5-yl]-[(2,6-dimethoxypyrimidin-4-yl)amino]methanol has a molecular weight of 443.89 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3-chlorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-5-yl]-[(2,6-dimethoxypyrimidin-4-yl)amino]methanol is sourced from PubChem (CID 123860869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).