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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Related Compounds

2,4-diamino-6-[[(1S)-1-[7-fluoro-2-(3-fluorophenyl)quinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 130418962
6-fluoro-2-[(1S)-1-[(5-oxo-8H-quinazolin-4-yl)amino]ethyl]-3-(pyridin-2-ylmethyl)quinazolin-4-one
CID 134427711
4-[[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 134427651
4-[[(1S)-1-(2-phenylquinolin-3-yl)ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137294795
4-N-[(1S)-1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-6-methylpyrimidine-4,5-diamine
CID 68911484
N-[1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-7H-purin-6-amine
CID 67511145
N-[1-[2-(3-chloro-5-fluorophenyl)-8-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 76599383
2-amino-6-methyl-4-[1-(2-phenylquinolin-3-yl)ethylamino]-7,8-dihydropyrimido[4,5-d]pyrimidin-5-one
CID 134427766
4-amino-6-[1-[7-fluoro-3-(3-fluorophenyl)-4-oxoquinolizin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118627726
2-[(1R)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-(3-fluorophenyl)-6-methylquinolizin-4-one;2-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-(3-fluorophenyl)-6-methylquinolizin-4-one
CID 158221922
N-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 118498301
1-methyl-N-[1-(2-phenylquinolin-3-yl)ethyl]-2H-pyrimidin-5-amine
CID 175126392

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).