2-[7-[[(3S)-3-(2,3-dichloro-6-fluorophenyl)oxolan-3-yl]amino]-1-oxoisoquinolin-2-yl]acetamide

C21H18Cl2FN3O3 — CID 177346361

IUPAC2-[7-[[(3S)-3-(2,3-dichloro-6-fluorophenyl)oxolan-3-yl]amino]-1-oxoisoquinolin-2-yl]acetamide
SMILESNC(=O)Cn1ccc2ccc(N[C@]3(c4c(F)ccc(Cl)c4Cl)CCOC3)cc2c1=O
InChIInChI=1S/C21H18Cl2FN3O3/c22-15-3-4-16(24)18(19(15)23)21(6-8-30-11-21)26-13-2-1-12-5-7-27(10-17(25)28)20(29)14(12)9-13/h1-5,7,9,26H,6,8,10-11H2,(H2,25,28)/t21-/m1/s1
InChIKeySMIOOSGXYRUURC-OAQYLSRUSA-N
MW450.30 g/mol
LogP3.66
Rot. Bonds5

About 2-[7-[[(3S)-3-(2,3-dichloro-6-fluorophenyl)oxolan-3-yl]amino]-1-oxoisoquinolin-2-yl]acetamide

2-[7-[[(3S)-3-(2,3-dichloro-6-fluorophenyl)oxolan-3-yl]amino]-1-oxoisoquinolin-2-yl]acetamide (PubChem CID 177346361) has the molecular formula C21H18Cl2FN3O3 and a molecular weight of 450.30 g/mol. Its IUPAC name is 2-[7-[[(3S)-3-(2,3-dichloro-6-fluorophenyl)oxolan-3-yl]amino]-1-oxoisoquinolin-2-yl]acetamide.

Molecular Properties

Compound Name2-[7-[[(3S)-3-(2,3-dichloro-6-fluorophenyl)oxolan-3-yl]amino]-1-oxoisoquinolin-2-yl]acetamide
PubChem CID177346361
Molecular FormulaC21H18Cl2FN3O3
Molecular Weight450.30 g/mol
Exact Mass449.07
IUPAC Name2-[7-[[(3S)-3-(2,3-dichloro-6-fluorophenyl)oxolan-3-yl]amino]-1-oxoisoquinolin-2-yl]acetamide
SMILESNC(=O)Cn1ccc2ccc(N[C@]3(c4c(F)ccc(Cl)c4Cl)CCOC3)cc2c1=O
InChIInChI=1S/C21H18Cl2FN3O3/c22-15-3-4-16(24)18(19(15)23)21(6-8-30-11-21)26-13-2-1-12-5-7-27(10-17(25)28)20(29)14(12)9-13/h1-5,7,9,26H,6,8,10-11H2,(H2,25,28)/t21-/m1/s1
InChIKeySMIOOSGXYRUURC-OAQYLSRUSA-N
XLogP3.66
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.30
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[7-[[3-(3-chloro-2-methylphenyl)oxetan-3-yl]amino]-1-oxoisoquinolin-2-yl]acetamide
CID 177346544
6-[[(3R)-3-(3-chloro-6-fluoro-2-methylphenyl)oxolan-3-yl]amino]-8-fluoro-3-methylquinazolin-4-one
CID 177346579
3-[1-[4,5-dichloro-3-[(3S)-3-[[3-[1-[4,5-dichloro-2-fluoro-3-[3-[[8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-6-yl]amino]oxetan-3-yl]phenyl]propan-2-yl]-8-fluoro-4-oxoquinazolin-6-yl]amino]oxolan-3-yl]-2-fluorophenyl]propan-2-yl]-6-[[(3R)-3-(2,3-dichloro-6-fluorophenyl)oxolan-3-yl]amino]-8-fluoroquinazolin-4-one
CID 177346295
tert-butyl 3-(3-chloro-6-fluoro-2-methylphenyl)-3-[(1-oxo-2-propan-2-ylisoquinolin-7-yl)amino]azetidine-1-carboxylate
CID 176997455
7-[[3-(3-chloro-2-methylphenyl)oxolan-3-yl]amino]-5-fluoro-2-methylisoquinolin-1-one
CID 177346424
acetic acid;2-(7-chloro-1-oxoisoquinolin-2-yl)-N-(4-fluoro-3-oxobutan-2-yl)acetamide;ethane
CID 142847421
N-(2-chloro-4-fluorophenyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 9354365
7-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1-methylquinoxalin-2-one
CID 176997323
1-[3-(2,3-dichloro-6-fluorophenyl)-3-[[2-(oxan-4-yl)-3-(trifluoromethyl)indazol-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 176996840
(4S)-4-[[2-(7-chloro-1-oxoisoquinolin-2-yl)acetyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid
CID 155090131
2-[4-(3,4-difluorophenyl)-2,3-dioxopyrazin-1-yl]acetamide
CID 7286883
2-(6-bromo-1-oxoisoquinolin-2-yl)acetamide;2-(6-bromo-1-oxoisoquinolin-2-yl)acetonitrile
CID 160650106

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[(3S)-3-(2,3-dichloro-6-fluorophenyl)oxolan-3-yl]amino]-1-oxoisoquinolin-2-yl]acetamide?
The IUPAC name of 2-[7-[[(3S)-3-(2,3-dichloro-6-fluorophenyl)oxolan-3-yl]amino]-1-oxoisoquinolin-2-yl]acetamide (CID 177346361) is 2-[7-[[(3S)-3-(2,3-dichloro-6-fluorophenyl)oxolan-3-yl]amino]-1-oxoisoquinolin-2-yl]acetamide.
What is the SMILES notation for 2-[7-[[(3S)-3-(2,3-dichloro-6-fluorophenyl)oxolan-3-yl]amino]-1-oxoisoquinolin-2-yl]acetamide?
The canonical SMILES for 2-[7-[[(3S)-3-(2,3-dichloro-6-fluorophenyl)oxolan-3-yl]amino]-1-oxoisoquinolin-2-yl]acetamide is NC(=O)Cn1ccc2ccc(N[C@]3(c4c(F)ccc(Cl)c4Cl)CCOC3)cc2c1=O.
What is the InChIKey of 2-[7-[[(3S)-3-(2,3-dichloro-6-fluorophenyl)oxolan-3-yl]amino]-1-oxoisoquinolin-2-yl]acetamide?
The InChIKey is SMIOOSGXYRUURC-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H18Cl2FN3O3/c22-15-3-4-16(24)18(19(15)23)21(6-8-30-11-21)26-13-2-1-12-5-7-27(10-17(25)28)20(29)14(12)9-13/h1-5,7,9,26H,6,8,10-11H2,(H2,25,28)/t21-/m1/s1.
What are the key properties of 2-[7-[[(3S)-3-(2,3-dichloro-6-fluorophenyl)oxolan-3-yl]amino]-1-oxoisoquinolin-2-yl]acetamide?
2-[7-[[(3S)-3-(2,3-dichloro-6-fluorophenyl)oxolan-3-yl]amino]-1-oxoisoquinolin-2-yl]acetamide has a molecular weight of 450.30 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[(3S)-3-(2,3-dichloro-6-fluorophenyl)oxolan-3-yl]amino]-1-oxoisoquinolin-2-yl]acetamide is sourced from PubChem (CID 177346361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).