(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-(5-methyl-1-propan-2-yltriazol-4-yl)methanone

C18H24N4O2 — CID 154797046

IUPAC(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-(5-methyl-1-propan-2-yltriazol-4-yl)methanone
SMILESCOc1ccc2c(c1)CCCN(C(=O)c1nnn(C(C)C)c1C)C2
InChIInChI=1S/C18H24N4O2/c1-12(2)22-13(3)17(19-20-22)18(23)21-9-5-6-14-10-16(24-4)8-7-15(14)11-21/h7-8,10,12H,5-6,9,11H2,1-4H3
InChIKeyKBIHTRQHTJLCOE-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.76
Rot. Bonds3

About (7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-(5-methyl-1-propan-2-yltriazol-4-yl)methanone

(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-(5-methyl-1-propan-2-yltriazol-4-yl)methanone (PubChem CID 154797046) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is (7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-(5-methyl-1-propan-2-yltriazol-4-yl)methanone.

Molecular Properties

Compound Name(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-(5-methyl-1-propan-2-yltriazol-4-yl)methanone
PubChem CID154797046
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-(5-methyl-1-propan-2-yltriazol-4-yl)methanone
SMILESCOc1ccc2c(c1)CCCN(C(=O)c1nnn(C(C)C)c1C)C2
InChIInChI=1S/C18H24N4O2/c1-12(2)22-13(3)17(19-20-22)18(23)21-9-5-6-14-10-16(24-4)8-7-15(14)11-21/h7-8,10,12H,5-6,9,11H2,1-4H3
InChIKeyKBIHTRQHTJLCOE-UHFFFAOYSA-N
XLogP2.76
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-(5-methyl-1-propan-2-yltriazol-4-yl)methanone with MolForge

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Related Compounds

5-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)-2-methyl-1H-pyridin-4-one
CID 71925487
1-[2-(4-methoxybenzoyl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]ethanone
CID 90881725
(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone
CID 110726069
(3,5-dimethoxyphenyl)-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110726076
methyl (2R)-2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate
CID 95294682
6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl fluoride
CID 172635030
(2R)-2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-N,N-dimethylpropanamide
CID 95299825
(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methoxyphenyl)methanone
CID 110726074
2,2,2-trifluoro-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone
CID 170005081
cis-(1S,2R)-N-[3-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 97091538
2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexanoic acid
CID 138003859
2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
CID 82582196

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-(5-methyl-1-propan-2-yltriazol-4-yl)methanone?
The IUPAC name of (7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-(5-methyl-1-propan-2-yltriazol-4-yl)methanone (CID 154797046) is (7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-(5-methyl-1-propan-2-yltriazol-4-yl)methanone.
What is the SMILES notation for (7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-(5-methyl-1-propan-2-yltriazol-4-yl)methanone?
The canonical SMILES for (7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-(5-methyl-1-propan-2-yltriazol-4-yl)methanone is COc1ccc2c(c1)CCCN(C(=O)c1nnn(C(C)C)c1C)C2.
What is the InChIKey of (7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-(5-methyl-1-propan-2-yltriazol-4-yl)methanone?
The InChIKey is KBIHTRQHTJLCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-12(2)22-13(3)17(19-20-22)18(23)21-9-5-6-14-10-16(24-4)8-7-15(14)11-21/h7-8,10,12H,5-6,9,11H2,1-4H3.
What are the key properties of (7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-(5-methyl-1-propan-2-yltriazol-4-yl)methanone?
(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-(5-methyl-1-propan-2-yltriazol-4-yl)methanone has a molecular weight of 328.42 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-(5-methyl-1-propan-2-yltriazol-4-yl)methanone is sourced from PubChem (CID 154797046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).