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

C18H20ClN3O3 — CID 166383947

IUPACN-(5-chloro-3-pyridinyl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
SMILESCOc1ccc2c(c1)OC(C)(C)CN(C(=O)Nc1cncc(Cl)c1)C2
InChIInChI=1S/C18H20ClN3O3/c1-18(2)11-22(17(23)21-14-6-13(19)8-20-9-14)10-12-4-5-15(24-3)7-16(12)25-18/h4-9H,10-11H2,1-3H3,(H,21,23)
InChIKeyVBJZYYCVSDGUHW-UHFFFAOYSA-N
MW361.83 g/mol
LogP3.95
Rot. Bonds2

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

N-(5-chloro-3-pyridinyl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide (PubChem CID 166383947) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is N-(5-chloro-3-pyridinyl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-3-pyridinyl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
PubChem CID166383947
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC NameN-(5-chloro-3-pyridinyl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
SMILESCOc1ccc2c(c1)OC(C)(C)CN(C(=O)Nc1cncc(Cl)c1)C2
InChIInChI=1S/C18H20ClN3O3/c1-18(2)11-22(17(23)21-14-6-13(19)8-20-9-14)10-12-4-5-15(24-3)7-16(12)25-18/h4-9H,10-11H2,1-3H3,(H,21,23)
InChIKeyVBJZYYCVSDGUHW-UHFFFAOYSA-N
XLogP3.95
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(5-chloro-3-pyridinyl)-8-methoxy-2,2-dimethyl-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-chlorophenyl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166238162
8-methoxy-2,2-dimethyl-N-(1-propan-2-ylpyrazol-4-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 167963515
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-(1,2,5-thiadiazol-3-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 167777535
8-methoxy-2,2-dimethyl-N-(1,2-thiazol-5-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166252265
N-(2,6-dimethyl-3-pyridinyl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 167801542
8-methoxy-2,2-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166238172
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-(4-methylpyrimidin-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 167841596
N-(5-fluoro-2-methoxypyrimidin-4-yl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 167901243
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 N-(5-chloro-3-pyridinyl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of N-(5-chloro-3-pyridinyl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide (CID 166383947) is N-(5-chloro-3-pyridinyl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for N-(5-chloro-3-pyridinyl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for N-(5-chloro-3-pyridinyl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide is COc1ccc2c(c1)OC(C)(C)CN(C(=O)Nc1cncc(Cl)c1)C2.
What is the InChIKey of N-(5-chloro-3-pyridinyl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The InChIKey is VBJZYYCVSDGUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-18(2)11-22(17(23)21-14-6-13(19)8-20-9-14)10-12-4-5-15(24-3)7-16(12)25-18/h4-9H,10-11H2,1-3H3,(H,21,23).
What are the key properties of N-(5-chloro-3-pyridinyl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
N-(5-chloro-3-pyridinyl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide has a molecular weight of 361.83 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-3-pyridinyl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 166383947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).