4-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]-8H-quinazolin-5-one

C25H18F2N4O — CID 134427641

IUPAC4-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]-8H-quinazolin-5-one
SMILESC[C@H](Nc1ncnc2c1C(=O)C=CC2)c1cc2ccc(F)cc2nc1-c1cccc(F)c1
InChIInChI=1S/C25H18F2N4O/c1-14(30-25-23-20(28-13-29-25)6-3-7-22(23)32)19-11-15-8-9-18(27)12-21(15)31-24(19)16-4-2-5-17(26)10-16/h2-5,7-14H,6H2,1H3,(H,28,29,30)/t14-/m0/s1
InChIKeyIGMRLQQEDLWGTI-AWEZNQCLSA-N
MW428.44 g/mol
LogP5.44
Rot. Bonds4

About 4-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]-8H-quinazolin-5-one

4-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]-8H-quinazolin-5-one (PubChem CID 134427641) has the molecular formula C25H18F2N4O and a molecular weight of 428.44 g/mol. Its IUPAC name is 4-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]-8H-quinazolin-5-one.

Molecular Properties

Compound Name4-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]-8H-quinazolin-5-one
PubChem CID134427641
Molecular FormulaC25H18F2N4O
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC Name4-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]-8H-quinazolin-5-one
SMILESC[C@H](Nc1ncnc2c1C(=O)C=CC2)c1cc2ccc(F)cc2nc1-c1cccc(F)c1
InChIInChI=1S/C25H18F2N4O/c1-14(30-25-23-20(28-13-29-25)6-3-7-22(23)32)19-11-15-8-9-18(27)12-21(15)31-24(19)16-4-2-5-17(26)10-16/h2-5,7-14H,6H2,1H3,(H,28,29,30)/t14-/m0/s1
InChIKeyIGMRLQQEDLWGTI-AWEZNQCLSA-N
XLogP5.44
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.44
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]-8H-quinazolin-5-one?
The IUPAC name of 4-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]-8H-quinazolin-5-one (CID 134427641) is 4-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]-8H-quinazolin-5-one.
What is the SMILES notation for 4-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]-8H-quinazolin-5-one?
The canonical SMILES for 4-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]-8H-quinazolin-5-one is C[C@H](Nc1ncnc2c1C(=O)C=CC2)c1cc2ccc(F)cc2nc1-c1cccc(F)c1.
What is the InChIKey of 4-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]-8H-quinazolin-5-one?
The InChIKey is IGMRLQQEDLWGTI-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H18F2N4O/c1-14(30-25-23-20(28-13-29-25)6-3-7-22(23)32)19-11-15-8-9-18(27)12-21(15)31-24(19)16-4-2-5-17(26)10-16/h2-5,7-14H,6H2,1H3,(H,28,29,30)/t14-/m0/s1.
What are the key properties of 4-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]-8H-quinazolin-5-one?
4-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]-8H-quinazolin-5-one has a molecular weight of 428.44 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]-8H-quinazolin-5-one is sourced from PubChem (CID 134427641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).