(3S)-7-bromo-3-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C16H21BrN2O3 — CID 163992923

IUPAC(3S)-7-bromo-3-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCC(C)(C)OC1OC1N[C@H]1CCc2cc(Br)ccc2NC1=O
InChIInChI=1S/C16H21BrN2O3/c1-16(2,3)22-15-14(21-15)19-12-6-4-9-8-10(17)5-7-11(9)18-13(12)20/h5,7-8,12,14-15,19H,4,6H2,1-3H3,(H,18,20)/t12-,14?,15?/m0/s1
InChIKeyUCFUGKDWRXFUIU-GRTSSRMGSA-N
MW369.26 g/mol
LogP2.79
Rot. Bonds3

About (3S)-7-bromo-3-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one

(3S)-7-bromo-3-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 163992923) has the molecular formula C16H21BrN2O3 and a molecular weight of 369.26 g/mol. Its IUPAC name is (3S)-7-bromo-3-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(3S)-7-bromo-3-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID163992923
Molecular FormulaC16H21BrN2O3
Molecular Weight369.26 g/mol
Exact Mass368.07
IUPAC Name(3S)-7-bromo-3-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCC(C)(C)OC1OC1N[C@H]1CCc2cc(Br)ccc2NC1=O
InChIInChI=1S/C16H21BrN2O3/c1-16(2,3)22-15-14(21-15)19-12-6-4-9-8-10(17)5-7-11(9)18-13(12)20/h5,7-8,12,14-15,19H,4,6H2,1-3H3,(H,18,20)/t12-,14?,15?/m0/s1
InChIKeyUCFUGKDWRXFUIU-GRTSSRMGSA-N
XLogP2.79
TPSA62.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-bromo-3-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (3S)-7-bromo-3-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 163992923) is (3S)-7-bromo-3-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (3S)-7-bromo-3-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (3S)-7-bromo-3-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one is CC(C)(C)OC1OC1N[C@H]1CCc2cc(Br)ccc2NC1=O.
What is the InChIKey of (3S)-7-bromo-3-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is UCFUGKDWRXFUIU-GRTSSRMGSA-N. The full InChI is InChI=1S/C16H21BrN2O3/c1-16(2,3)22-15-14(21-15)19-12-6-4-9-8-10(17)5-7-11(9)18-13(12)20/h5,7-8,12,14-15,19H,4,6H2,1-3H3,(H,18,20)/t12-,14?,15?/m0/s1.
What are the key properties of (3S)-7-bromo-3-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(3S)-7-bromo-3-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 369.26 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-bromo-3-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 163992923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).