6-(3-aminopropyl)-9-chloro-2H-benzo[h]isoquinolin-1-one

C16H15ClN2O — CID 15982231

IUPAC6-(3-aminopropyl)-9-chloro-2H-benzo[h]isoquinolin-1-one
SMILESNCCCc1cc2cc[nH]c(=O)c2c2cc(Cl)ccc12
InChIInChI=1S/C16H15ClN2O/c17-12-3-4-13-10(2-1-6-18)8-11-5-7-19-16(20)15(11)14(13)9-12/h3-5,7-9H,1-2,6,18H2,(H,19,20)
InChIKeySFDHZYBETWFLFF-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.23
Rot. Bonds3

About 6-(3-aminopropyl)-9-chloro-2H-benzo[h]isoquinolin-1-one

6-(3-aminopropyl)-9-chloro-2H-benzo[h]isoquinolin-1-one (PubChem CID 15982231) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 6-(3-aminopropyl)-9-chloro-2H-benzo[h]isoquinolin-1-one.

Molecular Properties

Compound Name6-(3-aminopropyl)-9-chloro-2H-benzo[h]isoquinolin-1-one
PubChem CID15982231
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name6-(3-aminopropyl)-9-chloro-2H-benzo[h]isoquinolin-1-one
SMILESNCCCc1cc2cc[nH]c(=O)c2c2cc(Cl)ccc12
InChIInChI=1S/C16H15ClN2O/c17-12-3-4-13-10(2-1-6-18)8-11-5-7-19-16(20)15(11)14(13)9-12/h3-5,7-9H,1-2,6,18H2,(H,19,20)
InChIKeySFDHZYBETWFLFF-UHFFFAOYSA-N
XLogP3.23
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-chlorobenzo(h)isoquinolin-1(2H)-one
CID 11993732
6-(3-aminopropyl)benzo[h]isoquinolin-1(2H)-one
CID 44443516
Dipeptidyl nitrile inhibitor, 17
CID 44224127
N-[(1R,2S)-2-[(3,4-dichlorophenyl)methylamino]cyclohexyl]naphthalene-2-carboxamide
CID 90644992
3-(9-Chloro-1-oxo-1,2-dihydrobenzo[h]isoquinolin-6-yl)propanenitrile
CID 15982230
6-(3-Aminopropyl)-1-oxo-1,2-dihydrobenzo[h]isoquinoline-9-carbonitrile
CID 15982884
6-(3-Aminopropyl)-1-oxo-1,2-dihydrobenzo[h]isoquinoline-9-carboxamide
CID 15982885
(5S,8S)-8-(3,4-dichlorophenyl)-5-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 44408856
(5S,8S)-8-(3,4-dichlorophenyl)-N-methyl-5-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 44408857
(5S,8S)-8-(3,4-dichlorophenyl)-N,N-dimethyl-5-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 44408858
6-(2-aminoethyl)-9-chlorobenzo[h]isoquinolin-1(2H)-one
CID 44443515
9-(4-(aminomethyl)phenyl)-6-(3-aminopropyl)benzo[h]isoquinolin-1(2H)-one
CID 44443525

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopropyl)-9-chloro-2H-benzo[h]isoquinolin-1-one?
The IUPAC name of 6-(3-aminopropyl)-9-chloro-2H-benzo[h]isoquinolin-1-one (CID 15982231) is 6-(3-aminopropyl)-9-chloro-2H-benzo[h]isoquinolin-1-one.
What is the SMILES notation for 6-(3-aminopropyl)-9-chloro-2H-benzo[h]isoquinolin-1-one?
The canonical SMILES for 6-(3-aminopropyl)-9-chloro-2H-benzo[h]isoquinolin-1-one is NCCCc1cc2cc[nH]c(=O)c2c2cc(Cl)ccc12.
What is the InChIKey of 6-(3-aminopropyl)-9-chloro-2H-benzo[h]isoquinolin-1-one?
The InChIKey is SFDHZYBETWFLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c17-12-3-4-13-10(2-1-6-18)8-11-5-7-19-16(20)15(11)14(13)9-12/h3-5,7-9H,1-2,6,18H2,(H,19,20).
What are the key properties of 6-(3-aminopropyl)-9-chloro-2H-benzo[h]isoquinolin-1-one?
6-(3-aminopropyl)-9-chloro-2H-benzo[h]isoquinolin-1-one has a molecular weight of 286.76 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopropyl)-9-chloro-2H-benzo[h]isoquinolin-1-one is sourced from PubChem (CID 15982231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).