[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-imidazol-1-ylphenyl)methanone

C24H21N5O2 — CID 59604991

IUPAC[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-imidazol-1-ylphenyl)methanone
SMILESNc1ccc(-c2ccc3c(c2)CN(C(=O)c2ccc(-n4ccnc4)cc2)CCO3)cn1
InChIInChI=1S/C24H21N5O2/c25-23-8-4-19(14-27-23)18-3-7-22-20(13-18)15-28(11-12-31-22)24(30)17-1-5-21(6-2-17)29-10-9-26-16-29/h1-10,13-14,16H,11-12,15H2,(H2,25,27)
InChIKeyQKBWEMHUWCBPJM-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.55
Rot. Bonds3

About [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-imidazol-1-ylphenyl)methanone

[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-imidazol-1-ylphenyl)methanone (PubChem CID 59604991) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-imidazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-imidazol-1-ylphenyl)methanone
PubChem CID59604991
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Name[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-imidazol-1-ylphenyl)methanone
SMILESNc1ccc(-c2ccc3c(c2)CN(C(=O)c2ccc(-n4ccnc4)cc2)CCO3)cn1
InChIInChI=1S/C24H21N5O2/c25-23-8-4-19(14-27-23)18-3-7-22-20(13-18)15-28(11-12-31-22)24(30)17-1-5-21(6-2-17)29-10-9-26-16-29/h1-10,13-14,16H,11-12,15H2,(H2,25,27)
InChIKeyQKBWEMHUWCBPJM-UHFFFAOYSA-N
XLogP3.55
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrrol-2-yl)methanone
CID 59604550
7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbaldehyde
CID 169081505
N-hydroxy-2-(4-imidazol-1-ylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 11516054
azetidin-1-yl-(4-imidazol-1-ylphenyl)methanone
CID 166196826
[4-(hydroxymethyl)phenyl]-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 59604319
azepan-1-yl-(4-imidazol-1-ylphenyl)methanone
CID 110464231
(4-methylsulfonylphenyl)-[7-(1,8-naphthyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59604537
(4-imidazol-1-ylphenyl)-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 71874012
[7-(3-amino-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(1,1-difluoroethyl)phenyl]methanone
CID 90951235
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-iodophenyl)methanone
CID 46941240
1-(3,5-dimethylphenyl)-4-(4-imidazol-1-ylbenzoyl)piperazin-2-one
CID 70769002
[4-(aminomethyl)phenyl]-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone;dihydrochloride
CID 68773108

Frequently Asked Questions

What is the IUPAC name of [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-imidazol-1-ylphenyl)methanone?
The IUPAC name of [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-imidazol-1-ylphenyl)methanone (CID 59604991) is [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-imidazol-1-ylphenyl)methanone.
What is the SMILES notation for [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-imidazol-1-ylphenyl)methanone?
The canonical SMILES for [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-imidazol-1-ylphenyl)methanone is Nc1ccc(-c2ccc3c(c2)CN(C(=O)c2ccc(-n4ccnc4)cc2)CCO3)cn1.
What is the InChIKey of [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-imidazol-1-ylphenyl)methanone?
The InChIKey is QKBWEMHUWCBPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2/c25-23-8-4-19(14-27-23)18-3-7-22-20(13-18)15-28(11-12-31-22)24(30)17-1-5-21(6-2-17)29-10-9-26-16-29/h1-10,13-14,16H,11-12,15H2,(H2,25,27).
What are the key properties of [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-imidazol-1-ylphenyl)methanone?
[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-imidazol-1-ylphenyl)methanone has a molecular weight of 411.47 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-imidazol-1-ylphenyl)methanone is sourced from PubChem (CID 59604991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).