(3S)-7-bromo-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;1,4-diazabicyclo[3.2.2]nonane;(3S)-7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride

C36H52BrClN6O4 — CID 157435540

IUPAC(3S)-7-bromo-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;1,4-diazabicyclo[3.2.2]nonane;(3S)-7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
SMILESC1CN2CCC(CC2)N1.C[C@H]1COc2ccc(Br)cc2N(C)C1=O.C[C@H]1COc2ccc(N3CCN4CCC3CC4)cc2N(C)C1=O.Cl
InChIInChI=1S/C18H25N3O2.C11H12BrNO2.C7H14N2.ClH/c1-13-12-23-17-4-3-15(11-16(17)19(2)18(13)22)21-10-9-20-7-5-14(21)6-8-20;1-7-6-15-10-4-3-8(12)5-9(10)13(2)11(7)14;1-4-9-5-2-7(1)8-3-6-9;/h3-4,11,13-14H,5-10,12H2,1-2H3;3-5,7H,6H2,1-2H3;7-8H,1-6H2;1H/t13-;7-;;/m00../s1
InChIKeyACULNRNLXGKNCE-YQUQRJIZSA-N
MW748.21 g/mol
LogP4.88
Rot. Bonds1

About (3S)-7-bromo-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;1,4-diazabicyclo[3.2.2]nonane;(3S)-7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride

(3S)-7-bromo-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;1,4-diazabicyclo[3.2.2]nonane;(3S)-7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride (PubChem CID 157435540) has the molecular formula C36H52BrClN6O4 and a molecular weight of 748.21 g/mol. Its IUPAC name is (3S)-7-bromo-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;1,4-diazabicyclo[3.2.2]nonane;(3S)-7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride.

Molecular Properties

Compound Name(3S)-7-bromo-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;1,4-diazabicyclo[3.2.2]nonane;(3S)-7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
PubChem CID157435540
Molecular FormulaC36H52BrClN6O4
Molecular Weight748.21 g/mol
Exact Mass746.29
IUPAC Name(3S)-7-bromo-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;1,4-diazabicyclo[3.2.2]nonane;(3S)-7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
SMILESC1CN2CCC(CC2)N1.C[C@H]1COc2ccc(Br)cc2N(C)C1=O.C[C@H]1COc2ccc(N3CCN4CCC3CC4)cc2N(C)C1=O.Cl
InChIInChI=1S/C18H25N3O2.C11H12BrNO2.C7H14N2.ClH/c1-13-12-23-17-4-3-15(11-16(17)19(2)18(13)22)21-10-9-20-7-5-14(21)6-8-20;1-7-6-15-10-4-3-8(12)5-9(10)13(2)11(7)14;1-4-9-5-2-7(1)8-3-6-9;/h3-4,11,13-14H,5-10,12H2,1-2H3;3-5,7H,6H2,1-2H3;7-8H,1-6H2;1H/t13-;7-;;/m00../s1
InChIKeyACULNRNLXGKNCE-YQUQRJIZSA-N
XLogP4.88
TPSA80.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500748.21
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (3S)-7-bromo-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;1,4-diazabicyclo[3.2.2]nonane;(3S)-7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-bromo-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;1,4-diazabicyclo[3.2.2]nonane;(3S)-7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
The IUPAC name of (3S)-7-bromo-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;1,4-diazabicyclo[3.2.2]nonane;(3S)-7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride (CID 157435540) is (3S)-7-bromo-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;1,4-diazabicyclo[3.2.2]nonane;(3S)-7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride.
What is the SMILES notation for (3S)-7-bromo-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;1,4-diazabicyclo[3.2.2]nonane;(3S)-7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
The canonical SMILES for (3S)-7-bromo-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;1,4-diazabicyclo[3.2.2]nonane;(3S)-7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride is C1CN2CCC(CC2)N1.C[C@H]1COc2ccc(Br)cc2N(C)C1=O.C[C@H]1COc2ccc(N3CCN4CCC3CC4)cc2N(C)C1=O.Cl.
What is the InChIKey of (3S)-7-bromo-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;1,4-diazabicyclo[3.2.2]nonane;(3S)-7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
The InChIKey is ACULNRNLXGKNCE-YQUQRJIZSA-N. The full InChI is InChI=1S/C18H25N3O2.C11H12BrNO2.C7H14N2.ClH/c1-13-12-23-17-4-3-15(11-16(17)19(2)18(13)22)21-10-9-20-7-5-14(21)6-8-20;1-7-6-15-10-4-3-8(12)5-9(10)13(2)11(7)14;1-4-9-5-2-7(1)8-3-6-9;/h3-4,11,13-14H,5-10,12H2,1-2H3;3-5,7H,6H2,1-2H3;7-8H,1-6H2;1H/t13-;7-;;/m00../s1.
What are the key properties of (3S)-7-bromo-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;1,4-diazabicyclo[3.2.2]nonane;(3S)-7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
(3S)-7-bromo-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;1,4-diazabicyclo[3.2.2]nonane;(3S)-7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride has a molecular weight of 748.21 g/mol, XLogP of 4.88, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-bromo-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;1,4-diazabicyclo[3.2.2]nonane;(3S)-7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride is sourced from PubChem (CID 157435540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).