3-chloro-12-cyclopropyl-10-(3,4-dihydro-1H-isoquinolin-2-yl)-9,11-difluoro-5H-quinolino[4,3-b]quinoline-6,7-dione

C28H20ClF2N3O2 — CID 10074826

IUPAC3-chloro-12-cyclopropyl-10-(3,4-dihydro-1H-isoquinolin-2-yl)-9,11-difluoro-5H-quinolino[4,3-b]quinoline-6,7-dione
SMILESO=c1[nH]c2cc(Cl)ccc2c2c1c(=O)c1cc(F)c(N3CCc4ccccc4C3)c(F)c1n2C1CC1
InChIInChI=1S/C28H20ClF2N3O2/c29-16-5-8-18-21(11-16)32-28(36)22-24(18)34(17-6-7-17)25-19(27(22)35)12-20(30)26(23(25)31)33-10-9-14-3-1-2-4-15(14)13-33/h1-5,8,11-12,17H,6-7,9-10,13H2,(H,32,36)
InChIKeyBDJSBCYAJTYQBJ-UHFFFAOYSA-N
MW503.94 g/mol
LogP5.83
Rot. Bonds2

About 3-chloro-12-cyclopropyl-10-(3,4-dihydro-1H-isoquinolin-2-yl)-9,11-difluoro-5H-quinolino[4,3-b]quinoline-6,7-dione

3-chloro-12-cyclopropyl-10-(3,4-dihydro-1H-isoquinolin-2-yl)-9,11-difluoro-5H-quinolino[4,3-b]quinoline-6,7-dione (PubChem CID 10074826) has the molecular formula C28H20ClF2N3O2 and a molecular weight of 503.94 g/mol. Its IUPAC name is 3-chloro-12-cyclopropyl-10-(3,4-dihydro-1H-isoquinolin-2-yl)-9,11-difluoro-5H-quinolino[4,3-b]quinoline-6,7-dione.

Molecular Properties

Compound Name3-chloro-12-cyclopropyl-10-(3,4-dihydro-1H-isoquinolin-2-yl)-9,11-difluoro-5H-quinolino[4,3-b]quinoline-6,7-dione
PubChem CID10074826
Molecular FormulaC28H20ClF2N3O2
Molecular Weight503.94 g/mol
Exact Mass503.12
IUPAC Name3-chloro-12-cyclopropyl-10-(3,4-dihydro-1H-isoquinolin-2-yl)-9,11-difluoro-5H-quinolino[4,3-b]quinoline-6,7-dione
SMILESO=c1[nH]c2cc(Cl)ccc2c2c1c(=O)c1cc(F)c(N3CCc4ccccc4C3)c(F)c1n2C1CC1
InChIInChI=1S/C28H20ClF2N3O2/c29-16-5-8-18-21(11-16)32-28(36)22-24(18)34(17-6-7-17)25-19(27(22)35)12-20(30)26(23(25)31)33-10-9-14-3-1-2-4-15(14)13-33/h1-5,8,11-12,17H,6-7,9-10,13H2,(H,32,36)
InChIKeyBDJSBCYAJTYQBJ-UHFFFAOYSA-N
XLogP5.83
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.94
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-chloro-12-cyclopropyl-10-(3,4-dihydro-1H-isoquinolin-2-yl)-9,11-difluoro-5H-quinolino[4,3-b]quinoline-6,7-dione with MolForge

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Launch Full Analysis

Related Compounds

9-cyclopropyl-6,8-difluoro-7-piperazin-1-yl-[1,2]oxazolo[5,4-b]quinoline-3,4-dione
CID 21294353
12-cyclopropyl-9,11-difluoro-4-methoxy-5H-quinolino[4,3-b]quinoline-6,7-dione
CID 100922534
7-chloro-3-(1-methylpiperidin-4-yl)-1H-quinazoline-2,4-dione
CID 117261525
1-(4-chloro-2-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545674
4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorobenzoic acid
CID 63077022
6-(3,4-dihydro-1H-isoquinolin-2-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaene-11-carboxylic acid
CID 11741278
7-(5-chloro-1,3-dihydroisoindol-2-yl)-6,8-difluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 14795837
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorophenyl]-N-methylmethanamine
CID 63051592
6-chloro-5-cyclopropyl-8-fluoro-1-hydroxy-7-piperazin-1-yl-2H-benzo[b][1,6]naphthyridine-3,10-dione
CID 139810426
4-chloro-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzaldehyde
CID 114843862
7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid
CID 54736229
5-cyclobutyl-4-fluoro-2-methoxy-3-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-6H-indolo[2,3-b]quinoline-8-carbonitrile
CID 118342601

Frequently Asked Questions

What is the IUPAC name of 3-chloro-12-cyclopropyl-10-(3,4-dihydro-1H-isoquinolin-2-yl)-9,11-difluoro-5H-quinolino[4,3-b]quinoline-6,7-dione?
The IUPAC name of 3-chloro-12-cyclopropyl-10-(3,4-dihydro-1H-isoquinolin-2-yl)-9,11-difluoro-5H-quinolino[4,3-b]quinoline-6,7-dione (CID 10074826) is 3-chloro-12-cyclopropyl-10-(3,4-dihydro-1H-isoquinolin-2-yl)-9,11-difluoro-5H-quinolino[4,3-b]quinoline-6,7-dione.
What is the SMILES notation for 3-chloro-12-cyclopropyl-10-(3,4-dihydro-1H-isoquinolin-2-yl)-9,11-difluoro-5H-quinolino[4,3-b]quinoline-6,7-dione?
The canonical SMILES for 3-chloro-12-cyclopropyl-10-(3,4-dihydro-1H-isoquinolin-2-yl)-9,11-difluoro-5H-quinolino[4,3-b]quinoline-6,7-dione is O=c1[nH]c2cc(Cl)ccc2c2c1c(=O)c1cc(F)c(N3CCc4ccccc4C3)c(F)c1n2C1CC1.
What is the InChIKey of 3-chloro-12-cyclopropyl-10-(3,4-dihydro-1H-isoquinolin-2-yl)-9,11-difluoro-5H-quinolino[4,3-b]quinoline-6,7-dione?
The InChIKey is BDJSBCYAJTYQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF2N3O2/c29-16-5-8-18-21(11-16)32-28(36)22-24(18)34(17-6-7-17)25-19(27(22)35)12-20(30)26(23(25)31)33-10-9-14-3-1-2-4-15(14)13-33/h1-5,8,11-12,17H,6-7,9-10,13H2,(H,32,36).
What are the key properties of 3-chloro-12-cyclopropyl-10-(3,4-dihydro-1H-isoquinolin-2-yl)-9,11-difluoro-5H-quinolino[4,3-b]quinoline-6,7-dione?
3-chloro-12-cyclopropyl-10-(3,4-dihydro-1H-isoquinolin-2-yl)-9,11-difluoro-5H-quinolino[4,3-b]quinoline-6,7-dione has a molecular weight of 503.94 g/mol, XLogP of 5.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-12-cyclopropyl-10-(3,4-dihydro-1H-isoquinolin-2-yl)-9,11-difluoro-5H-quinolino[4,3-b]quinoline-6,7-dione is sourced from PubChem (CID 10074826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).