7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

C19H19N3O — CID 91270962

IUPAC7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESCn1ccnc1-c1ccc(-c2ccc3c(c2)CNCCO3)cc1
InChIInChI=1S/C19H19N3O/c1-22-10-8-21-19(22)15-4-2-14(3-5-15)16-6-7-18-17(12-16)13-20-9-11-23-18/h2-8,10,12,20H,9,11,13H2,1H3
InChIKeyINMINVRXUZUIQN-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.24
Rot. Bonds2

About 7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine (PubChem CID 91270962) has the molecular formula C19H19N3O and a molecular weight of 305.38 g/mol. Its IUPAC name is 7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine.

Molecular Properties

Compound Name7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
PubChem CID91270962
Molecular FormulaC19H19N3O
Molecular Weight305.38 g/mol
Exact Mass305.15
IUPAC Name7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESCn1ccnc1-c1ccc(-c2ccc3c(c2)CNCCO3)cc1
InChIInChI=1S/C19H19N3O/c1-22-10-8-21-19(22)15-4-2-14(3-5-15)16-6-7-18-17(12-16)13-20-9-11-23-18/h2-8,10,12,20H,9,11,13H2,1H3
InChIKeyINMINVRXUZUIQN-UHFFFAOYSA-N
XLogP3.24
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine with MolForge

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Related Compounds

1-methyl-2-[4-[4-(1-methylimidazol-2-yl)phenyl]phenyl]imidazole
CID 132575754
7-(2-methyl-4,5-dihydro-3H-1-benzazepin-8-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 90694668
7-(6-methyl-5-methylsulfonyl-3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 91368714
1-methyl-2-[4-(1-methylimidazol-2-yl)phenyl]imidazole
CID 1088925
methyl 4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoate;hydrochloride
CID 66820482
7-(2-propan-2-yl-3H-benzimidazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 173110812
2-amino-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)pyridine-3-sulfonamide
CID 67813899
2-amino-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)pyridine-3-sulfonamide;dihydrochloride
CID 67813898
2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ol;hydrochloride
CID 122164454
7-[3-(difluoromethoxy)-4-methoxyphenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride
CID 67616829
8-methyl-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
CID 20706175
4-[[4-(1-methylimidazol-2-yl)phenyl]methyl]piperidine
CID 117391867

Frequently Asked Questions

What is the IUPAC name of 7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The IUPAC name of 7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine (CID 91270962) is 7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine.
What is the SMILES notation for 7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The canonical SMILES for 7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine is Cn1ccnc1-c1ccc(-c2ccc3c(c2)CNCCO3)cc1.
What is the InChIKey of 7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The InChIKey is INMINVRXUZUIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O/c1-22-10-8-21-19(22)15-4-2-14(3-5-15)16-6-7-18-17(12-16)13-20-9-11-23-18/h2-8,10,12,20H,9,11,13H2,1H3.
What are the key properties of 7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine?
7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine has a molecular weight of 305.38 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1-methylimidazol-2-yl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine is sourced from PubChem (CID 91270962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).