[4-(aminomethyl)phenyl]-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone;dihydrochloride

C24H24Cl2N4O2 — CID 68773108

IUPAC[4-(aminomethyl)phenyl]-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone;dihydrochloride
SMILESCl.Cl.NCc1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)cc1
InChIInChI=1S/C24H22N4O2.2ClH/c25-13-16-1-3-17(4-2-16)24(29)28-9-10-30-23-8-6-18(11-20(23)14-28)19-5-7-21-22(12-19)27-15-26-21;;/h1-8,11-12,15H,9-10,13-14,25H2,(H,26,27);2*1H
InChIKeyJSUAZCINVKGEKD-UHFFFAOYSA-N
MW471.39 g/mol
LogP4.57
Rot. Bonds3

About [4-(aminomethyl)phenyl]-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone;dihydrochloride

[4-(aminomethyl)phenyl]-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone;dihydrochloride (PubChem CID 68773108) has the molecular formula C24H24Cl2N4O2 and a molecular weight of 471.39 g/mol. Its IUPAC name is [4-(aminomethyl)phenyl]-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[4-(aminomethyl)phenyl]-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone;dihydrochloride
PubChem CID68773108
Molecular FormulaC24H24Cl2N4O2
Molecular Weight471.39 g/mol
Exact Mass470.13
IUPAC Name[4-(aminomethyl)phenyl]-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone;dihydrochloride
SMILESCl.Cl.NCc1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)cc1
InChIInChI=1S/C24H22N4O2.2ClH/c25-13-16-1-3-17(4-2-16)24(29)28-9-10-30-23-8-6-18(11-20(23)14-28)19-5-7-21-22(12-19)27-15-26-21;;/h1-8,11-12,15H,9-10,13-14,25H2,(H,26,27);2*1H
InChIKeyJSUAZCINVKGEKD-UHFFFAOYSA-N
XLogP4.57
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(2-hydroxyethyl)phenyl]methanone
CID 59604873
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-iodophenyl)methanone
CID 46941240
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(3,3-dimethylbutoxy)phenyl]methanone
CID 173109891
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-benzofuran-2-yl)methanone
CID 59604877
1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]-2,2,2-trifluoroethanone
CID 46940881
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone
CID 59604614
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[3-fluoro-4-(2-fluoro-1-hydroxy-1-phosphanylethyl)-2-methylphenyl]methanone
CID 91593465
(4-bromophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59605152
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-fluoro-4-(2-hydroxyethylsulfonyl)phenyl]methanone
CID 46941160
[4-(hydroxymethyl)phenyl]-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 59604319
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-fluoro-4-(3-hydroxypropylsulfonyl)phenyl]methanone
CID 59604987
[7-[2-(methylamino)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methylsulfonylphenyl)methanone
CID 59604920

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)phenyl]-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone;dihydrochloride?
The IUPAC name of [4-(aminomethyl)phenyl]-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone;dihydrochloride (CID 68773108) is [4-(aminomethyl)phenyl]-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone;dihydrochloride.
What is the SMILES notation for [4-(aminomethyl)phenyl]-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone;dihydrochloride?
The canonical SMILES for [4-(aminomethyl)phenyl]-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone;dihydrochloride is Cl.Cl.NCc1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)cc1.
What is the InChIKey of [4-(aminomethyl)phenyl]-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone;dihydrochloride?
The InChIKey is JSUAZCINVKGEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2.2ClH/c25-13-16-1-3-17(4-2-16)24(29)28-9-10-30-23-8-6-18(11-20(23)14-28)19-5-7-21-22(12-19)27-15-26-21;;/h1-8,11-12,15H,9-10,13-14,25H2,(H,26,27);2*1H.
What are the key properties of [4-(aminomethyl)phenyl]-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone;dihydrochloride?
[4-(aminomethyl)phenyl]-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone;dihydrochloride has a molecular weight of 471.39 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)phenyl]-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone;dihydrochloride is sourced from PubChem (CID 68773108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).