9-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-(3-aminopropyl)-4-bromo-2H-benzo[h]isoquinolin-1-one

C19H19BrN4O — CID 143393382

IUPAC9-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-(3-aminopropyl)-4-bromo-2H-benzo[h]isoquinolin-1-one
SMILES[H]/N=C/C(=C\N)c1ccc2c(CCCN)cc3c(Br)c[nH]c(=O)c3c2c1
InChIInChI=1S/C19H19BrN4O/c20-17-10-24-19(25)18-15-6-11(13(8-22)9-23)3-4-14(15)12(2-1-5-21)7-16(17)18/h3-4,6-10,22H,1-2,5,21,23H2,(H,24,25)/b13-9+,22-8+
InChIKeyHNUIJOCZTJONLJ-YYSWOKLVSA-N
MW399.29 g/mol
LogP3.28
Rot. Bonds5

About 9-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-(3-aminopropyl)-4-bromo-2H-benzo[h]isoquinolin-1-one

9-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-(3-aminopropyl)-4-bromo-2H-benzo[h]isoquinolin-1-one (PubChem CID 143393382) has the molecular formula C19H19BrN4O and a molecular weight of 399.29 g/mol. Its IUPAC name is 9-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-(3-aminopropyl)-4-bromo-2H-benzo[h]isoquinolin-1-one.

Molecular Properties

Compound Name9-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-(3-aminopropyl)-4-bromo-2H-benzo[h]isoquinolin-1-one
PubChem CID143393382
Molecular FormulaC19H19BrN4O
Molecular Weight399.29 g/mol
Exact Mass398.07
IUPAC Name9-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-(3-aminopropyl)-4-bromo-2H-benzo[h]isoquinolin-1-one
SMILES[H]/N=C/C(=C\N)c1ccc2c(CCCN)cc3c(Br)c[nH]c(=O)c3c2c1
InChIInChI=1S/C19H19BrN4O/c20-17-10-24-19(25)18-15-6-11(13(8-22)9-23)3-4-14(15)12(2-1-5-21)7-16(17)18/h3-4,6-10,22H,1-2,5,21,23H2,(H,24,25)/b13-9+,22-8+
InChIKeyHNUIJOCZTJONLJ-YYSWOKLVSA-N
XLogP3.28
TPSA108.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-(3-aminopropyl)-4-bromo-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one
CID 15982488
6-(3-aminopropyl)-4-(4-chlorophenyl)-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one
CID 15982749
6-(3-aminopropyl)-9-(1H-pyrazol-4-yl)-4-[4-(trifluoromethyl)phenyl]-2H-benzo[h]isoquinolin-1-one
CID 57455487
4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-(3,3-dimethylbutan-2-ylamino)-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
CID 145475404
(Z)-3-imino-2-pyridin-4-ylprop-1-en-1-amine
CID 143257869
3-(5-chloro-1H-indol-3-yl)propan-1-amine;hydrochloride
CID 154878767
[4-(3-aminopropyl)-3-bromophenyl]methanol
CID 84802538
6-(3-aminopropyl)-N-oxo-1,2-dihydrobenzo[h]isoquinoline-9-carboxamide
CID 87765170
8-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-5-ethyl-3-methyl-3,3a-dihydro-2H-pyrazolo[4,3-c]quinolin-4-one
CID 143150281
6-(3-aminopropyl)-3-oxo-2H-benzo[h]isoquinoline-9-carbonitrile
CID 87765052
4-[[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]methyl]piperidine-1-carbaldehyde
CID 171500040
2-(5-butylsulfinyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-iminoprop-1-en-1-amine
CID 163874957

Frequently Asked Questions

What is the IUPAC name of 9-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-(3-aminopropyl)-4-bromo-2H-benzo[h]isoquinolin-1-one?
The IUPAC name of 9-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-(3-aminopropyl)-4-bromo-2H-benzo[h]isoquinolin-1-one (CID 143393382) is 9-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-(3-aminopropyl)-4-bromo-2H-benzo[h]isoquinolin-1-one.
What is the SMILES notation for 9-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-(3-aminopropyl)-4-bromo-2H-benzo[h]isoquinolin-1-one?
The canonical SMILES for 9-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-(3-aminopropyl)-4-bromo-2H-benzo[h]isoquinolin-1-one is [H]/N=C/C(=C\N)c1ccc2c(CCCN)cc3c(Br)c[nH]c(=O)c3c2c1.
What is the InChIKey of 9-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-(3-aminopropyl)-4-bromo-2H-benzo[h]isoquinolin-1-one?
The InChIKey is HNUIJOCZTJONLJ-YYSWOKLVSA-N. The full InChI is InChI=1S/C19H19BrN4O/c20-17-10-24-19(25)18-15-6-11(13(8-22)9-23)3-4-14(15)12(2-1-5-21)7-16(17)18/h3-4,6-10,22H,1-2,5,21,23H2,(H,24,25)/b13-9+,22-8+.
What are the key properties of 9-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-(3-aminopropyl)-4-bromo-2H-benzo[h]isoquinolin-1-one?
9-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-(3-aminopropyl)-4-bromo-2H-benzo[h]isoquinolin-1-one has a molecular weight of 399.29 g/mol, XLogP of 3.28, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-(3-aminopropyl)-4-bromo-2H-benzo[h]isoquinolin-1-one is sourced from PubChem (CID 143393382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).