7-[2-chloro-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

C28H26ClFN4O3 — CID 171903045

IUPAC7-[2-chloro-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C(c1cccc(Cl)c1C1CCC2C(=O)N(c3cncc4ccccc34)C(=O)NC2C1)N1CC[C@H](F)C1
InChIInChI=1S/C28H26ClFN4O3/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/h1-7,13-14,16,18,20,23H,8-12,15H2,(H,32,37)/t16?,18-,20?,23?/m0/s1
InChIKeyHQFGNGRHYOUSBV-PQHQFYCKSA-N
MW520.99 g/mol
LogP5.08
Rot. Bonds3

About 7-[2-chloro-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

7-[2-chloro-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 171903045) has the molecular formula C28H26ClFN4O3 and a molecular weight of 520.99 g/mol. Its IUPAC name is 7-[2-chloro-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-[2-chloro-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID171903045
Molecular FormulaC28H26ClFN4O3
Molecular Weight520.99 g/mol
Exact Mass520.17
IUPAC Name7-[2-chloro-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C(c1cccc(Cl)c1C1CCC2C(=O)N(c3cncc4ccccc34)C(=O)NC2C1)N1CC[C@H](F)C1
InChIInChI=1S/C28H26ClFN4O3/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/h1-7,13-14,16,18,20,23H,8-12,15H2,(H,32,37)/t16?,18-,20?,23?/m0/s1
InChIKeyHQFGNGRHYOUSBV-PQHQFYCKSA-N
XLogP5.08
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.99
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-[2-chloro-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The IUPAC name of 7-[2-chloro-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 171903045) is 7-[2-chloro-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-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-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-[2-chloro-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is O=C(c1cccc(Cl)c1C1CCC2C(=O)N(c3cncc4ccccc34)C(=O)NC2C1)N1CC[C@H](F)C1.
What is the InChIKey of 7-[2-chloro-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is HQFGNGRHYOUSBV-PQHQFYCKSA-N. The full InChI is InChI=1S/C28H26ClFN4O3/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/h1-7,13-14,16,18,20,23H,8-12,15H2,(H,32,37)/t16?,18-,20?,23?/m0/s1.
What are the key properties of 7-[2-chloro-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
7-[2-chloro-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 520.99 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 171903045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).