(5S)-7-bromo-5-methyl-8-prop-2-enoxy-2,3,4,5-tetrahydro-1H-3-benzazepine

C14H18BrNO — CID 66905907

IUPAC(5S)-7-bromo-5-methyl-8-prop-2-enoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESC=CCOc1cc2c(cc1Br)[C@H](C)CNCC2
InChIInChI=1S/C14H18BrNO/c1-3-6-17-14-7-11-4-5-16-9-10(2)12(11)8-13(14)15/h3,7-8,10,16H,1,4-6,9H2,2H3/t10-/m1/s1
InChIKeyIYWYWVMPIJVOBD-SNVBAGLBSA-N
MW296.21 g/mol
LogP3.26
Rot. Bonds3

About (5S)-7-bromo-5-methyl-8-prop-2-enoxy-2,3,4,5-tetrahydro-1H-3-benzazepine

(5S)-7-bromo-5-methyl-8-prop-2-enoxy-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 66905907) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is (5S)-7-bromo-5-methyl-8-prop-2-enoxy-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name(5S)-7-bromo-5-methyl-8-prop-2-enoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID66905907
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC Name(5S)-7-bromo-5-methyl-8-prop-2-enoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESC=CCOc1cc2c(cc1Br)[C@H](C)CNCC2
InChIInChI=1S/C14H18BrNO/c1-3-6-17-14-7-11-4-5-16-9-10(2)12(11)8-13(14)15/h3,7-8,10,16H,1,4-6,9H2,2H3/t10-/m1/s1
InChIKeyIYWYWVMPIJVOBD-SNVBAGLBSA-N
XLogP3.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-bromo-5-methyl-8-prop-2-enoxy-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of (5S)-7-bromo-5-methyl-8-prop-2-enoxy-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 66905907) is (5S)-7-bromo-5-methyl-8-prop-2-enoxy-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for (5S)-7-bromo-5-methyl-8-prop-2-enoxy-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for (5S)-7-bromo-5-methyl-8-prop-2-enoxy-2,3,4,5-tetrahydro-1H-3-benzazepine is C=CCOc1cc2c(cc1Br)[C@H](C)CNCC2.
What is the InChIKey of (5S)-7-bromo-5-methyl-8-prop-2-enoxy-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is IYWYWVMPIJVOBD-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-3-6-17-14-7-11-4-5-16-9-10(2)12(11)8-13(14)15/h3,7-8,10,16H,1,4-6,9H2,2H3/t10-/m1/s1.
What are the key properties of (5S)-7-bromo-5-methyl-8-prop-2-enoxy-2,3,4,5-tetrahydro-1H-3-benzazepine?
(5S)-7-bromo-5-methyl-8-prop-2-enoxy-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 296.21 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-bromo-5-methyl-8-prop-2-enoxy-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 66905907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).