7-[2-chloro-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione

C28H20ClFN4O3 — CID 170772371

IUPAC7-[2-chloro-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
SMILESO=C(c1cccc(Cl)c1-c1ccc2c(=O)n(-c3cncc4ccccc34)c(=O)[nH]c2c1)N1CC[C@H](F)C1
InChIInChI=1S/C28H20ClFN4O3/c29-22-7-3-6-21(26(35)33-11-10-18(30)15-33)25(22)16-8-9-20-23(12-16)32-28(37)34(27(20)36)24-14-31-13-17-4-1-2-5-19(17)24/h1-9,12-14,18H,10-11,15H2,(H,32,37)/t18-/m0/s1
InChIKeyGPQQPIQBQINRJK-SFHVURJKSA-N
MW514.94 g/mol
LogP4.73
Rot. Bonds3

About 7-[2-chloro-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione

7-[2-chloro-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione (PubChem CID 170772371) has the molecular formula C28H20ClFN4O3 and a molecular weight of 514.94 g/mol. Its IUPAC name is 7-[2-chloro-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-[2-chloro-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
PubChem CID170772371
Molecular FormulaC28H20ClFN4O3
Molecular Weight514.94 g/mol
Exact Mass514.12
IUPAC Name7-[2-chloro-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
SMILESO=C(c1cccc(Cl)c1-c1ccc2c(=O)n(-c3cncc4ccccc34)c(=O)[nH]c2c1)N1CC[C@H](F)C1
InChIInChI=1S/C28H20ClFN4O3/c29-22-7-3-6-21(26(35)33-11-10-18(30)15-33)25(22)16-8-9-20-23(12-16)32-28(37)34(27(20)36)24-14-31-13-17-4-1-2-5-19(17)24/h1-9,12-14,18H,10-11,15H2,(H,32,37)/t18-/m0/s1
InChIKeyGPQQPIQBQINRJK-SFHVURJKSA-N
XLogP4.73
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.94
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[2-chloro-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The IUPAC name of 7-[2-chloro-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione (CID 170772371) is 7-[2-chloro-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-[2-chloro-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-[2-chloro-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione is O=C(c1cccc(Cl)c1-c1ccc2c(=O)n(-c3cncc4ccccc34)c(=O)[nH]c2c1)N1CC[C@H](F)C1.
What is the InChIKey of 7-[2-chloro-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The InChIKey is GPQQPIQBQINRJK-SFHVURJKSA-N. The full InChI is InChI=1S/C28H20ClFN4O3/c29-22-7-3-6-21(26(35)33-11-10-18(30)15-33)25(22)16-8-9-20-23(12-16)32-28(37)34(27(20)36)24-14-31-13-17-4-1-2-5-19(17)24/h1-9,12-14,18H,10-11,15H2,(H,32,37)/t18-/m0/s1.
What are the key properties of 7-[2-chloro-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
7-[2-chloro-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione has a molecular weight of 514.94 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 170772371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).