4-[[(1S)-1-(8-chloro-4-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-quinazolin-5-one

C25H18ClFN4O2 — CID 134427677

IUPAC4-[[(1S)-1-(8-chloro-4-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-quinazolin-5-one
SMILESC[C@H](Nc1ncnc2c1C(=O)C=CC2)c1c(F)c2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H18ClFN4O2/c1-14(30-24-21-18(28-13-29-24)11-6-12-19(21)32)23-22(27)16-9-5-10-17(26)20(16)25(33)31(23)15-7-3-2-4-8-15/h2-10,12-14H,11H2,1H3,(H,28,29,30)/t14-/m0/s1
InChIKeyIXCNVRHBJZWACO-AWEZNQCLSA-N
MW460.90 g/mol
LogP5.04
Rot. Bonds4

About 4-[[(1S)-1-(8-chloro-4-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-quinazolin-5-one

4-[[(1S)-1-(8-chloro-4-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-quinazolin-5-one (PubChem CID 134427677) has the molecular formula C25H18ClFN4O2 and a molecular weight of 460.90 g/mol. Its IUPAC name is 4-[[(1S)-1-(8-chloro-4-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-quinazolin-5-one.

Molecular Properties

Compound Name4-[[(1S)-1-(8-chloro-4-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-quinazolin-5-one
PubChem CID134427677
Molecular FormulaC25H18ClFN4O2
Molecular Weight460.90 g/mol
Exact Mass460.11
IUPAC Name4-[[(1S)-1-(8-chloro-4-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-quinazolin-5-one
SMILESC[C@H](Nc1ncnc2c1C(=O)C=CC2)c1c(F)c2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H18ClFN4O2/c1-14(30-24-21-18(28-13-29-24)11-6-12-19(21)32)23-22(27)16-9-5-10-17(26)20(16)25(33)31(23)15-7-3-2-4-8-15/h2-10,12-14H,11H2,1H3,(H,28,29,30)/t14-/m0/s1
InChIKeyIXCNVRHBJZWACO-AWEZNQCLSA-N
XLogP5.04
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.90
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[(1S)-1-(8-chloro-4-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-quinazolin-5-one with MolForge

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Related Compounds

Duvelisib
CID 50905713
2,4-Diamino-6-{[(1s)-1-(5-Chloro-4-Oxo-3-Phenyl-3,4-Dihydroquinazolin-2-Yl)ethyl]amino}pyrimidine-5-Carbonitrile
CID 76286865
Ipi-145;ink1197
CID 58008990
4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71657825
2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 76285654
5-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one
CID 76285661
2-[(1S)-1-[[6-amino-5-(2-pyrazin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 76286675
2-[(1S)-1-[[6-amino-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
CID 76287568
2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 76287902
(S)-2-(1-(6-amino-5-(phenylethynyl)pyrimidin-4-ylamino)ethyl)-5-chloro-3-phenylquinazolin-4(3H)-one
CID 86723627
2,4-diamino-6-[[(1S)-1-[5-chloro-3-[3-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90234935
2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90235496

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(8-chloro-4-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-quinazolin-5-one?
The IUPAC name of 4-[[(1S)-1-(8-chloro-4-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-quinazolin-5-one (CID 134427677) is 4-[[(1S)-1-(8-chloro-4-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-quinazolin-5-one.
What is the SMILES notation for 4-[[(1S)-1-(8-chloro-4-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-quinazolin-5-one?
The canonical SMILES for 4-[[(1S)-1-(8-chloro-4-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-quinazolin-5-one is C[C@H](Nc1ncnc2c1C(=O)C=CC2)c1c(F)c2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 4-[[(1S)-1-(8-chloro-4-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-quinazolin-5-one?
The InChIKey is IXCNVRHBJZWACO-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H18ClFN4O2/c1-14(30-24-21-18(28-13-29-24)11-6-12-19(21)32)23-22(27)16-9-5-10-17(26)20(16)25(33)31(23)15-7-3-2-4-8-15/h2-10,12-14H,11H2,1H3,(H,28,29,30)/t14-/m0/s1.
What are the key properties of 4-[[(1S)-1-(8-chloro-4-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-quinazolin-5-one?
4-[[(1S)-1-(8-chloro-4-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-quinazolin-5-one has a molecular weight of 460.90 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(8-chloro-4-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-quinazolin-5-one is sourced from PubChem (CID 134427677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).