8-methoxy-2,2-dimethyl-N-(4-methylpyrimidin-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide

C18H22N4O3 — CID 167841596

IUPAC8-methoxy-2,2-dimethyl-N-(4-methylpyrimidin-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
SMILESCOc1ccc2c(c1)OC(C)(C)CN(C(=O)Nc1nccc(C)n1)C2
InChIInChI=1S/C18H22N4O3/c1-12-7-8-19-16(20-12)21-17(23)22-10-13-5-6-14(24-4)9-15(13)25-18(2,3)11-22/h5-9H,10-11H2,1-4H3,(H,19,20,21,23)
InChIKeyUTJJYDXMIDLHIK-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.00
Rot. Bonds2

About 8-methoxy-2,2-dimethyl-N-(4-methylpyrimidin-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide

8-methoxy-2,2-dimethyl-N-(4-methylpyrimidin-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide (PubChem CID 167841596) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 8-methoxy-2,2-dimethyl-N-(4-methylpyrimidin-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound Name8-methoxy-2,2-dimethyl-N-(4-methylpyrimidin-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
PubChem CID167841596
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name8-methoxy-2,2-dimethyl-N-(4-methylpyrimidin-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
SMILESCOc1ccc2c(c1)OC(C)(C)CN(C(=O)Nc1nccc(C)n1)C2
InChIInChI=1S/C18H22N4O3/c1-12-7-8-19-16(20-12)21-17(23)22-10-13-5-6-14(24-4)9-15(13)25-18(2,3)11-22/h5-9H,10-11H2,1-4H3,(H,19,20,21,23)
InChIKeyUTJJYDXMIDLHIK-UHFFFAOYSA-N
XLogP3.00
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-methoxy-2,2-dimethyl-N-(4-methylpyrimidin-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide 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

N-(2,6-dimethyl-3-pyridinyl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 167801542
8-methoxy-N-(2-methoxy-3-pyridinyl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166238182
8-methoxy-2,2-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166238171
8-methoxy-2,2-dimethyl-N-(3-methyl-4-pyridinyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 128857558
8-methoxy-2,2-dimethyl-N-(1,2-thiazol-5-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166252265
8-methoxy-2,2-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166238172
N-(5-fluoro-2-methoxypyrimidin-4-yl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 167901243
N-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166238240
8-methoxy-2,2-dimethyl-N-(1,2,5-thiadiazol-3-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 167777535
N-(2-chlorophenyl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166238162
N-(5-chloro-3-pyridinyl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166383947
N-(5-ethyl-1-methylpyrazol-3-yl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166238255

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2,2-dimethyl-N-(4-methylpyrimidin-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of 8-methoxy-2,2-dimethyl-N-(4-methylpyrimidin-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide (CID 167841596) is 8-methoxy-2,2-dimethyl-N-(4-methylpyrimidin-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for 8-methoxy-2,2-dimethyl-N-(4-methylpyrimidin-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for 8-methoxy-2,2-dimethyl-N-(4-methylpyrimidin-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide is COc1ccc2c(c1)OC(C)(C)CN(C(=O)Nc1nccc(C)n1)C2.
What is the InChIKey of 8-methoxy-2,2-dimethyl-N-(4-methylpyrimidin-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The InChIKey is UTJJYDXMIDLHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-12-7-8-19-16(20-12)21-17(23)22-10-13-5-6-14(24-4)9-15(13)25-18(2,3)11-22/h5-9H,10-11H2,1-4H3,(H,19,20,21,23).
What are the key properties of 8-methoxy-2,2-dimethyl-N-(4-methylpyrimidin-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
8-methoxy-2,2-dimethyl-N-(4-methylpyrimidin-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2,2-dimethyl-N-(4-methylpyrimidin-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 167841596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).