7-[2-chloro-6-(3,3-difluoro-2-oxo-1H-indol-5-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

C31H23ClF2N4O3 — CID 171902761

IUPAC7-[2-chloro-6-(3,3-difluoro-2-oxo-1H-indol-5-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2CC(c3c(Cl)cccc3-c3ccc4c(c3)C(F)(F)C(=O)N4)CCC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C31H23ClF2N4O3/c32-23-7-3-6-20(16-9-11-24-22(12-16)31(33,34)29(40)36-24)27(23)17-8-10-21-25(13-17)37-30(41)38(28(21)39)26-15-35-14-18-4-1-2-5-19(18)26/h1-7,9,11-12,14-15,17,21,25H,8,10,13H2,(H,36,40)(H,37,41)
InChIKeyHUQBOLQAPSXCKA-UHFFFAOYSA-N
MW573.00 g/mol
LogP6.61
Rot. Bonds3

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

7-[2-chloro-6-(3,3-difluoro-2-oxo-1H-indol-5-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 171902761) has the molecular formula C31H23ClF2N4O3 and a molecular weight of 573.00 g/mol. Its IUPAC name is 7-[2-chloro-6-(3,3-difluoro-2-oxo-1H-indol-5-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-[2-chloro-6-(3,3-difluoro-2-oxo-1H-indol-5-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID171902761
Molecular FormulaC31H23ClF2N4O3
Molecular Weight573.00 g/mol
Exact Mass572.14
IUPAC Name7-[2-chloro-6-(3,3-difluoro-2-oxo-1H-indol-5-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2CC(c3c(Cl)cccc3-c3ccc4c(c3)C(F)(F)C(=O)N4)CCC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C31H23ClF2N4O3/c32-23-7-3-6-20(16-9-11-24-22(12-16)31(33,34)29(40)36-24)27(23)17-8-10-21-25(13-17)37-30(41)38(28(21)39)26-15-35-14-18-4-1-2-5-19(18)26/h1-7,9,11-12,14-15,17,21,25H,8,10,13H2,(H,36,40)(H,37,41)
InChIKeyHUQBOLQAPSXCKA-UHFFFAOYSA-N
XLogP6.61
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.00
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-[2-chloro-6-(3,3-difluoro-2-oxo-1H-indol-5-yl)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-(3,3-difluoro-2-oxo-1H-indol-5-yl)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-(3,3-difluoro-2-oxo-1H-indol-5-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 171902761) is 7-[2-chloro-6-(3,3-difluoro-2-oxo-1H-indol-5-yl)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-(3,3-difluoro-2-oxo-1H-indol-5-yl)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-(3,3-difluoro-2-oxo-1H-indol-5-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is O=C1NC2CC(c3c(Cl)cccc3-c3ccc4c(c3)C(F)(F)C(=O)N4)CCC2C(=O)N1c1cncc2ccccc12.
What is the InChIKey of 7-[2-chloro-6-(3,3-difluoro-2-oxo-1H-indol-5-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is HUQBOLQAPSXCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClF2N4O3/c32-23-7-3-6-20(16-9-11-24-22(12-16)31(33,34)29(40)36-24)27(23)17-8-10-21-25(13-17)37-30(41)38(28(21)39)26-15-35-14-18-4-1-2-5-19(18)26/h1-7,9,11-12,14-15,17,21,25H,8,10,13H2,(H,36,40)(H,37,41).
What are the key properties of 7-[2-chloro-6-(3,3-difluoro-2-oxo-1H-indol-5-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
7-[2-chloro-6-(3,3-difluoro-2-oxo-1H-indol-5-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 573.00 g/mol, XLogP of 6.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-6-(3,3-difluoro-2-oxo-1H-indol-5-yl)phenyl]-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 171902761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).