7-(2-chlorophenyl)-6-fluoro-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

C23H19ClFN3O2 — CID 171902632

IUPAC7-(2-chlorophenyl)-6-fluoro-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2CC(c3ccccc3Cl)C(F)CC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C23H19ClFN3O2/c24-18-8-4-3-7-15(18)16-10-20-17(9-19(16)25)22(29)28(23(30)27-20)21-12-26-11-13-5-1-2-6-14(13)21/h1-8,11-12,16-17,19-20H,9-10H2,(H,27,30)
InChIKeyMXIHHCGGCZILDB-UHFFFAOYSA-N
MW423.88 g/mol
LogP4.84
Rot. Bonds2

About 7-(2-chlorophenyl)-6-fluoro-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

7-(2-chlorophenyl)-6-fluoro-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 171902632) has the molecular formula C23H19ClFN3O2 and a molecular weight of 423.88 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-6-fluoro-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-(2-chlorophenyl)-6-fluoro-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID171902632
Molecular FormulaC23H19ClFN3O2
Molecular Weight423.88 g/mol
Exact Mass423.11
IUPAC Name7-(2-chlorophenyl)-6-fluoro-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C1NC2CC(c3ccccc3Cl)C(F)CC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C23H19ClFN3O2/c24-18-8-4-3-7-15(18)16-10-20-17(9-19(16)25)22(29)28(23(30)27-20)21-12-26-11-13-5-1-2-6-14(13)21/h1-8,11-12,16-17,19-20H,9-10H2,(H,27,30)
InChIKeyMXIHHCGGCZILDB-UHFFFAOYSA-N
XLogP4.84
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-(2-chlorophenyl)-6-fluoro-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione with MolForge

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Related Compounds

(4S)-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 156906351
(4R)-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
CID 156906807
1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-pyridin-3-ylpiperidine-1,4-dicarboxamide
CID 132528969
ALP-POS-6f6ae286-5
CID 169423179
MAT-POS-4223bc15-23
CID 156906307
(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(3R)-2-oxopyrrolidin-3-yl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 169408362
MAT-POS-4223bc15-26
CID 156906310
2-(2-Chlorophenyl)-7-(isoquinolin-4-yl)-5,7-diazaspiro[3.4]octane-6,8-dione
CID 162679543
MAT-POS-4223bc15-17
CID 156906303
MAT-POS-4223bc15-18
CID 156906304
MAT-POS-4223bc15-24
CID 156906308
MAT-POS-4223bc15-25
CID 156906309

Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-6-fluoro-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The IUPAC name of 7-(2-chlorophenyl)-6-fluoro-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 171902632) is 7-(2-chlorophenyl)-6-fluoro-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-(2-chlorophenyl)-6-fluoro-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-(2-chlorophenyl)-6-fluoro-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is O=C1NC2CC(c3ccccc3Cl)C(F)CC2C(=O)N1c1cncc2ccccc12.
What is the InChIKey of 7-(2-chlorophenyl)-6-fluoro-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is MXIHHCGGCZILDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O2/c24-18-8-4-3-7-15(18)16-10-20-17(9-19(16)25)22(29)28(23(30)27-20)21-12-26-11-13-5-1-2-6-14(13)21/h1-8,11-12,16-17,19-20H,9-10H2,(H,27,30).
What are the key properties of 7-(2-chlorophenyl)-6-fluoro-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
7-(2-chlorophenyl)-6-fluoro-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 423.88 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-6-fluoro-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 171902632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).