[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;dihydrochloride

C18H25Cl2N3O3 — CID 118742107

IUPAC[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;dihydrochloride
SMILESCc1nc(C)c(C(=O)N2Cc3ccccc3OCC2CN(C)C)o1.Cl.Cl
InChIInChI=1S/C18H23N3O3.2ClH/c1-12-17(24-13(2)19-12)18(22)21-9-14-7-5-6-8-16(14)23-11-15(21)10-20(3)4;;/h5-8,15H,9-11H2,1-4H3;2*1H
InChIKeyUIVJSSKFCUSCQA-UHFFFAOYSA-N
MW402.32 g/mol
LogP3.10
Rot. Bonds3

About [3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;dihydrochloride

[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;dihydrochloride (PubChem CID 118742107) has the molecular formula C18H25Cl2N3O3 and a molecular weight of 402.32 g/mol. Its IUPAC name is [3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;dihydrochloride
PubChem CID118742107
Molecular FormulaC18H25Cl2N3O3
Molecular Weight402.32 g/mol
Exact Mass401.13
IUPAC Name[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;dihydrochloride
SMILESCc1nc(C)c(C(=O)N2Cc3ccccc3OCC2CN(C)C)o1.Cl.Cl
InChIInChI=1S/C18H23N3O3.2ClH/c1-12-17(24-13(2)19-12)18(22)21-9-14-7-5-6-8-16(14)23-11-15(21)10-20(3)4;;/h5-8,15H,9-11H2,1-4H3;2*1H
InChIKeyUIVJSSKFCUSCQA-UHFFFAOYSA-N
XLogP3.10
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;dihydrochloride?
The IUPAC name of [3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;dihydrochloride (CID 118742107) is [3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;dihydrochloride.
What is the SMILES notation for [3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;dihydrochloride?
The canonical SMILES for [3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;dihydrochloride is Cc1nc(C)c(C(=O)N2Cc3ccccc3OCC2CN(C)C)o1.Cl.Cl.
What is the InChIKey of [3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;dihydrochloride?
The InChIKey is UIVJSSKFCUSCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3.2ClH/c1-12-17(24-13(2)19-12)18(22)21-9-14-7-5-6-8-16(14)23-11-15(21)10-20(3)4;;/h5-8,15H,9-11H2,1-4H3;2*1H.
What are the key properties of [3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;dihydrochloride?
[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;dihydrochloride has a molecular weight of 402.32 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone;dihydrochloride is sourced from PubChem (CID 118742107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).