4-(3,4-dihydroisoquinolin-1-ylmethyl)benzo[h]chromen-2-one;hydrochloride

C23H18ClNO2 — CID 46934045

IUPAC4-(3,4-dihydroisoquinolin-1-ylmethyl)benzo[h]chromen-2-one;hydrochloride
SMILESCl.O=c1cc(CC2=NCCc3ccccc32)c2ccc3ccccc3c2o1
InChIInChI=1S/C23H17NO2.ClH/c25-22-14-17(13-21-18-7-3-1-6-16(18)11-12-24-21)20-10-9-15-5-2-4-8-19(15)23(20)26-22;/h1-10,14H,11-13H2;1H
InChIKeyWIDMAFSPCLZFIN-UHFFFAOYSA-N
MW375.86 g/mol
LogP4.96
Rot. Bonds2

About 4-(3,4-dihydroisoquinolin-1-ylmethyl)benzo[h]chromen-2-one;hydrochloride

4-(3,4-dihydroisoquinolin-1-ylmethyl)benzo[h]chromen-2-one;hydrochloride (PubChem CID 46934045) has the molecular formula C23H18ClNO2 and a molecular weight of 375.86 g/mol. Its IUPAC name is 4-(3,4-dihydroisoquinolin-1-ylmethyl)benzo[h]chromen-2-one;hydrochloride.

Molecular Properties

Compound Name4-(3,4-dihydroisoquinolin-1-ylmethyl)benzo[h]chromen-2-one;hydrochloride
PubChem CID46934045
Molecular FormulaC23H18ClNO2
Molecular Weight375.86 g/mol
Exact Mass375.10
IUPAC Name4-(3,4-dihydroisoquinolin-1-ylmethyl)benzo[h]chromen-2-one;hydrochloride
SMILESCl.O=c1cc(CC2=NCCc3ccccc32)c2ccc3ccccc3c2o1
InChIInChI=1S/C23H17NO2.ClH/c25-22-14-17(13-21-18-7-3-1-6-16(18)11-12-24-21)20-10-9-15-5-2-4-8-19(15)23(20)26-22;/h1-10,14H,11-13H2;1H
InChIKeyWIDMAFSPCLZFIN-UHFFFAOYSA-N
XLogP4.96
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydroisoquinolin-1-ylmethyl)benzo[h]chromen-2-one;hydrochloride?
The IUPAC name of 4-(3,4-dihydroisoquinolin-1-ylmethyl)benzo[h]chromen-2-one;hydrochloride (CID 46934045) is 4-(3,4-dihydroisoquinolin-1-ylmethyl)benzo[h]chromen-2-one;hydrochloride.
What is the SMILES notation for 4-(3,4-dihydroisoquinolin-1-ylmethyl)benzo[h]chromen-2-one;hydrochloride?
The canonical SMILES for 4-(3,4-dihydroisoquinolin-1-ylmethyl)benzo[h]chromen-2-one;hydrochloride is Cl.O=c1cc(CC2=NCCc3ccccc32)c2ccc3ccccc3c2o1.
What is the InChIKey of 4-(3,4-dihydroisoquinolin-1-ylmethyl)benzo[h]chromen-2-one;hydrochloride?
The InChIKey is WIDMAFSPCLZFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO2.ClH/c25-22-14-17(13-21-18-7-3-1-6-16(18)11-12-24-21)20-10-9-15-5-2-4-8-19(15)23(20)26-22;/h1-10,14H,11-13H2;1H.
What are the key properties of 4-(3,4-dihydroisoquinolin-1-ylmethyl)benzo[h]chromen-2-one;hydrochloride?
4-(3,4-dihydroisoquinolin-1-ylmethyl)benzo[h]chromen-2-one;hydrochloride has a molecular weight of 375.86 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydroisoquinolin-1-ylmethyl)benzo[h]chromen-2-one;hydrochloride is sourced from PubChem (CID 46934045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).