(4'S,5S)-9-bromo-7-methoxy-4',6-dimethyl-6'-oxospiro[3,4-dihydro-1H-2-benzazepine-5,3'-cyclohexene]-2-carbaldehyde

C19H22BrNO3 — CID 89221072

IUPAC(4'S,5S)-9-bromo-7-methoxy-4',6-dimethyl-6'-oxospiro[3,4-dihydro-1H-2-benzazepine-5,3'-cyclohexene]-2-carbaldehyde
SMILESCOc1cc(Br)c2c(c1C)[C@@]1(C=CC(=O)C[C@@H]1C)CCN(C=O)C2
InChIInChI=1S/C19H22BrNO3/c1-12-8-14(23)4-5-19(12)6-7-21(11-22)10-15-16(20)9-17(24-3)13(2)18(15)19/h4-5,9,11-12H,6-8,10H2,1-3H3/t12-,19-/m0/s1
InChIKeyVZDNZPIRMSFQQD-BUXKBTBVSA-N
MW392.29 g/mol
LogP3.53
Rot. Bonds2

About (4'S,5S)-9-bromo-7-methoxy-4',6-dimethyl-6'-oxospiro[3,4-dihydro-1H-2-benzazepine-5,3'-cyclohexene]-2-carbaldehyde

(4'S,5S)-9-bromo-7-methoxy-4',6-dimethyl-6'-oxospiro[3,4-dihydro-1H-2-benzazepine-5,3'-cyclohexene]-2-carbaldehyde (PubChem CID 89221072) has the molecular formula C19H22BrNO3 and a molecular weight of 392.29 g/mol. Its IUPAC name is (4'S,5S)-9-bromo-7-methoxy-4',6-dimethyl-6'-oxospiro[3,4-dihydro-1H-2-benzazepine-5,3'-cyclohexene]-2-carbaldehyde.

Molecular Properties

Compound Name(4'S,5S)-9-bromo-7-methoxy-4',6-dimethyl-6'-oxospiro[3,4-dihydro-1H-2-benzazepine-5,3'-cyclohexene]-2-carbaldehyde
PubChem CID89221072
Molecular FormulaC19H22BrNO3
Molecular Weight392.29 g/mol
Exact Mass391.08
IUPAC Name(4'S,5S)-9-bromo-7-methoxy-4',6-dimethyl-6'-oxospiro[3,4-dihydro-1H-2-benzazepine-5,3'-cyclohexene]-2-carbaldehyde
SMILESCOc1cc(Br)c2c(c1C)[C@@]1(C=CC(=O)C[C@@H]1C)CCN(C=O)C2
InChIInChI=1S/C19H22BrNO3/c1-12-8-14(23)4-5-19(12)6-7-21(11-22)10-15-16(20)9-17(24-3)13(2)18(15)19/h4-5,9,11-12H,6-8,10H2,1-3H3/t12-,19-/m0/s1
InChIKeyVZDNZPIRMSFQQD-BUXKBTBVSA-N
XLogP3.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4'S,5S)-9-bromo-7-methoxy-4',6-dimethyl-6'-oxospiro[3,4-dihydro-1H-2-benzazepine-5,3'-cyclohexene]-2-carbaldehyde?
The IUPAC name of (4'S,5S)-9-bromo-7-methoxy-4',6-dimethyl-6'-oxospiro[3,4-dihydro-1H-2-benzazepine-5,3'-cyclohexene]-2-carbaldehyde (CID 89221072) is (4'S,5S)-9-bromo-7-methoxy-4',6-dimethyl-6'-oxospiro[3,4-dihydro-1H-2-benzazepine-5,3'-cyclohexene]-2-carbaldehyde.
What is the SMILES notation for (4'S,5S)-9-bromo-7-methoxy-4',6-dimethyl-6'-oxospiro[3,4-dihydro-1H-2-benzazepine-5,3'-cyclohexene]-2-carbaldehyde?
The canonical SMILES for (4'S,5S)-9-bromo-7-methoxy-4',6-dimethyl-6'-oxospiro[3,4-dihydro-1H-2-benzazepine-5,3'-cyclohexene]-2-carbaldehyde is COc1cc(Br)c2c(c1C)[C@@]1(C=CC(=O)C[C@@H]1C)CCN(C=O)C2.
What is the InChIKey of (4'S,5S)-9-bromo-7-methoxy-4',6-dimethyl-6'-oxospiro[3,4-dihydro-1H-2-benzazepine-5,3'-cyclohexene]-2-carbaldehyde?
The InChIKey is VZDNZPIRMSFQQD-BUXKBTBVSA-N. The full InChI is InChI=1S/C19H22BrNO3/c1-12-8-14(23)4-5-19(12)6-7-21(11-22)10-15-16(20)9-17(24-3)13(2)18(15)19/h4-5,9,11-12H,6-8,10H2,1-3H3/t12-,19-/m0/s1.
What are the key properties of (4'S,5S)-9-bromo-7-methoxy-4',6-dimethyl-6'-oxospiro[3,4-dihydro-1H-2-benzazepine-5,3'-cyclohexene]-2-carbaldehyde?
(4'S,5S)-9-bromo-7-methoxy-4',6-dimethyl-6'-oxospiro[3,4-dihydro-1H-2-benzazepine-5,3'-cyclohexene]-2-carbaldehyde has a molecular weight of 392.29 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4'S,5S)-9-bromo-7-methoxy-4',6-dimethyl-6'-oxospiro[3,4-dihydro-1H-2-benzazepine-5,3'-cyclohexene]-2-carbaldehyde is sourced from PubChem (CID 89221072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).