1-[(4R)-7-chloro-4-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

C17H15ClN2O — CID 155140688

IUPAC1-[(4R)-7-chloro-4-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2cc(Cl)ccc2[C@@H](c2ccncc2)C1
InChIInChI=1S/C17H15ClN2O/c1-2-17(21)20-10-13-9-14(18)3-4-15(13)16(11-20)12-5-7-19-8-6-12/h2-9,16H,1,10-11H2/t16-/m1/s1
InChIKeyIIPIYQOUMDJWBN-MRXNPFEDSA-N
MW298.77 g/mol
LogP3.40
Rot. Bonds2

About 1-[(4R)-7-chloro-4-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

1-[(4R)-7-chloro-4-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 155140688) has the molecular formula C17H15ClN2O and a molecular weight of 298.77 g/mol. Its IUPAC name is 1-[(4R)-7-chloro-4-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4R)-7-chloro-4-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
PubChem CID155140688
Molecular FormulaC17H15ClN2O
Molecular Weight298.77 g/mol
Exact Mass298.09
IUPAC Name1-[(4R)-7-chloro-4-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2cc(Cl)ccc2[C@@H](c2ccncc2)C1
InChIInChI=1S/C17H15ClN2O/c1-2-17(21)20-10-13-9-14(18)3-4-15(13)16(11-20)12-5-7-19-8-6-12/h2-9,16H,1,10-11H2/t16-/m1/s1
InChIKeyIIPIYQOUMDJWBN-MRXNPFEDSA-N
XLogP3.40
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-7-chloro-4-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4R)-7-chloro-4-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 155140688) is 1-[(4R)-7-chloro-4-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4R)-7-chloro-4-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4R)-7-chloro-4-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is C=CC(=O)N1Cc2cc(Cl)ccc2[C@@H](c2ccncc2)C1.
What is the InChIKey of 1-[(4R)-7-chloro-4-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The InChIKey is IIPIYQOUMDJWBN-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H15ClN2O/c1-2-17(21)20-10-13-9-14(18)3-4-15(13)16(11-20)12-5-7-19-8-6-12/h2-9,16H,1,10-11H2/t16-/m1/s1.
What are the key properties of 1-[(4R)-7-chloro-4-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
1-[(4R)-7-chloro-4-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 298.77 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-7-chloro-4-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 155140688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).