2-[(4S)-7-bromo-2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-4-yl]benzaldehyde

C19H16BrNO2 — CID 155698287

IUPAC2-[(4S)-7-bromo-2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-4-yl]benzaldehyde
SMILESC=CC(=O)N1Cc2cc(Br)ccc2[C@@H](c2ccccc2C=O)C1
InChIInChI=1S/C19H16BrNO2/c1-2-19(23)21-10-14-9-15(20)7-8-17(14)18(11-21)16-6-4-3-5-13(16)12-22/h2-9,12,18H,1,10-11H2/t18-/m1/s1
InChIKeyWCIGQSGNFBNAJJ-GOSISDBHSA-N
MW370.25 g/mol
LogP3.92
Rot. Bonds3

About 2-[(4S)-7-bromo-2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-4-yl]benzaldehyde

2-[(4S)-7-bromo-2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-4-yl]benzaldehyde (PubChem CID 155698287) has the molecular formula C19H16BrNO2 and a molecular weight of 370.25 g/mol. Its IUPAC name is 2-[(4S)-7-bromo-2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-4-yl]benzaldehyde.

Molecular Properties

Compound Name2-[(4S)-7-bromo-2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-4-yl]benzaldehyde
PubChem CID155698287
Molecular FormulaC19H16BrNO2
Molecular Weight370.25 g/mol
Exact Mass369.04
IUPAC Name2-[(4S)-7-bromo-2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-4-yl]benzaldehyde
SMILESC=CC(=O)N1Cc2cc(Br)ccc2[C@@H](c2ccccc2C=O)C1
InChIInChI=1S/C19H16BrNO2/c1-2-19(23)21-10-14-9-15(20)7-8-17(14)18(11-21)16-6-4-3-5-13(16)12-22/h2-9,12,18H,1,10-11H2/t18-/m1/s1
InChIKeyWCIGQSGNFBNAJJ-GOSISDBHSA-N
XLogP3.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile
CID 155698417
1-[(4R)-7-methoxy-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 167096930
1-[(4R)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140628
1-[(4S)-7-chloro-4-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-7-chloro-4-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164995014
1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140645
1-[(7S)-2-bromo-7-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
CID 155140996
1-[(4R)-2-methyl-4-(2-methylphenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 164785772
1-[(4R)-7-chloro-4-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140688
1-[(4S)-7-(2-methylpropoxy)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164785800
1-[(4S)-7-chloro-4-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-7-chloro-4-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 165079990
1-[(4R)-6-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140983
1-[(4S)-4,6-diphenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164785802

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-7-bromo-2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-4-yl]benzaldehyde?
The IUPAC name of 2-[(4S)-7-bromo-2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-4-yl]benzaldehyde (CID 155698287) is 2-[(4S)-7-bromo-2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-4-yl]benzaldehyde.
What is the SMILES notation for 2-[(4S)-7-bromo-2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-4-yl]benzaldehyde?
The canonical SMILES for 2-[(4S)-7-bromo-2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-4-yl]benzaldehyde is C=CC(=O)N1Cc2cc(Br)ccc2[C@@H](c2ccccc2C=O)C1.
What is the InChIKey of 2-[(4S)-7-bromo-2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-4-yl]benzaldehyde?
The InChIKey is WCIGQSGNFBNAJJ-GOSISDBHSA-N. The full InChI is InChI=1S/C19H16BrNO2/c1-2-19(23)21-10-14-9-15(20)7-8-17(14)18(11-21)16-6-4-3-5-13(16)12-22/h2-9,12,18H,1,10-11H2/t18-/m1/s1.
What are the key properties of 2-[(4S)-7-bromo-2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-4-yl]benzaldehyde?
2-[(4S)-7-bromo-2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-4-yl]benzaldehyde has a molecular weight of 370.25 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-7-bromo-2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-4-yl]benzaldehyde is sourced from PubChem (CID 155698287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).