4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine

C21H25N5O3 — CID 56703129

IUPAC4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCn1ncnc1CN1CCOc2c(cc(-c3cccc(OC)n3)cc2OC)C1
InChIInChI=1S/C21H25N5O3/c1-4-26-19(22-14-23-26)13-25-8-9-29-21-16(12-25)10-15(11-18(21)27-2)17-6-5-7-20(24-17)28-3/h5-7,10-11,14H,4,8-9,12-13H2,1-3H3
InChIKeyKCKVGEBIEDYXIJ-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.77
Rot. Bonds6

About 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine

4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 56703129) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID56703129
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCn1ncnc1CN1CCOc2c(cc(-c3cccc(OC)n3)cc2OC)C1
InChIInChI=1S/C21H25N5O3/c1-4-26-19(22-14-23-26)13-25-8-9-29-21-16(12-25)10-15(11-18(21)27-2)17-6-5-7-20(24-17)28-3/h5-7,10-11,14H,4,8-9,12-13H2,1-3H3
InChIKeyKCKVGEBIEDYXIJ-UHFFFAOYSA-N
XLogP2.77
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

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Launch Full Analysis

Related Compounds

9-methoxy-7-(6-methoxy-2-pyridinyl)-4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42275217
4-(2-chlorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42430049
4-(2,6-difluorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42166326
4-[(2,6-difluorophenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42172091
7-(5-chloro-2-pyridinyl)-9-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42273419
7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42365521
(3S)-3-[2-[9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 42341014
7-(5-chloro-2-pyridinyl)-4-[(2-fluorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 42454547
9-methoxy-7-(3-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42436333
4-(1H-imidazol-2-ylmethyl)-9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 56715015
9-methoxy-4-[(3-methylphenyl)methyl]-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42467882
4-[(3-fluorophenyl)methyl]-9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42480217

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 56703129) is 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine is CCn1ncnc1CN1CCOc2c(cc(-c3cccc(OC)n3)cc2OC)C1.
What is the InChIKey of 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is KCKVGEBIEDYXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-4-26-19(22-14-23-26)13-25-8-9-29-21-16(12-25)10-15(11-18(21)27-2)17-6-5-7-20(24-17)28-3/h5-7,10-11,14H,4,8-9,12-13H2,1-3H3.
What are the key properties of 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine?
4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 395.46 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 56703129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).