8-[(1R)-1-[4-fluoro-2-(4-hydroxypiperidin-1-yl)anilino]ethyl]-3,6-dimethyl-2-(4-methyloxan-4-yl)quinazolin-4-one

C29H37FN4O3 — CID 170753689

IUPAC8-[(1R)-1-[4-fluoro-2-(4-hydroxypiperidin-1-yl)anilino]ethyl]-3,6-dimethyl-2-(4-methyloxan-4-yl)quinazolin-4-one
SMILESCc1cc([C@@H](C)Nc2ccc(F)cc2N2CCC(O)CC2)c2nc(C3(C)CCOCC3)n(C)c(=O)c2c1
InChIInChI=1S/C29H37FN4O3/c1-18-15-22(19(2)31-24-6-5-20(30)17-25(24)34-11-7-21(35)8-12-34)26-23(16-18)27(36)33(4)28(32-26)29(3)9-13-37-14-10-29/h5-6,15-17,19,21,31,35H,7-14H2,1-4H3/t19-/m1/s1
InChIKeyXCMYGYLILQOVPI-LJQANCHMSA-N
MW508.64 g/mol
LogP4.58
Rot. Bonds5

About 8-[(1R)-1-[4-fluoro-2-(4-hydroxypiperidin-1-yl)anilino]ethyl]-3,6-dimethyl-2-(4-methyloxan-4-yl)quinazolin-4-one

8-[(1R)-1-[4-fluoro-2-(4-hydroxypiperidin-1-yl)anilino]ethyl]-3,6-dimethyl-2-(4-methyloxan-4-yl)quinazolin-4-one (PubChem CID 170753689) has the molecular formula C29H37FN4O3 and a molecular weight of 508.64 g/mol. Its IUPAC name is 8-[(1R)-1-[4-fluoro-2-(4-hydroxypiperidin-1-yl)anilino]ethyl]-3,6-dimethyl-2-(4-methyloxan-4-yl)quinazolin-4-one.

Molecular Properties

Compound Name8-[(1R)-1-[4-fluoro-2-(4-hydroxypiperidin-1-yl)anilino]ethyl]-3,6-dimethyl-2-(4-methyloxan-4-yl)quinazolin-4-one
PubChem CID170753689
Molecular FormulaC29H37FN4O3
Molecular Weight508.64 g/mol
Exact Mass508.28
IUPAC Name8-[(1R)-1-[4-fluoro-2-(4-hydroxypiperidin-1-yl)anilino]ethyl]-3,6-dimethyl-2-(4-methyloxan-4-yl)quinazolin-4-one
SMILESCc1cc([C@@H](C)Nc2ccc(F)cc2N2CCC(O)CC2)c2nc(C3(C)CCOCC3)n(C)c(=O)c2c1
InChIInChI=1S/C29H37FN4O3/c1-18-15-22(19(2)31-24-6-5-20(30)17-25(24)34-11-7-21(35)8-12-34)26-23(16-18)27(36)33(4)28(32-26)29(3)9-13-37-14-10-29/h5-6,15-17,19,21,31,35H,7-14H2,1-4H3/t19-/m1/s1
InChIKeyXCMYGYLILQOVPI-LJQANCHMSA-N
XLogP4.58
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

8-[(1R)-1-[4-fluoro-2-[(3S)-3-hydroxypiperidin-1-yl]anilino]ethyl]-3,6-dimethyl-2-(oxan-4-yl)quinazolin-4-one
CID 170753137
8-[(1R)-1-(2-bromo-4-fluoroanilino)ethyl]-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753248
2-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-4-fluorobenzoic acid
CID 170753603
6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylcyclobutyl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169154514
6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylcyclopentyl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169154760
6-chloro-3-[[(1R)-1-[2-[1-(2,2-difluoroethyl)-3-methylazetidin-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169154931
6-chloro-3-[[(1R)-1-[2-(1-fluorocyclopropyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169155014
2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753200
2-[1-[2-(4,4-dimethylcyclohexyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 171102922
5-chloro-2-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753327
6-chloro-3-[[(1R)-1-[2-(3,3-dimethylpyrrolidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864408
2-[[(1R)-1-(4',4'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethyl]amino]-5-fluorobenzoic acid
CID 171839401

Frequently Asked Questions

What is the IUPAC name of 8-[(1R)-1-[4-fluoro-2-(4-hydroxypiperidin-1-yl)anilino]ethyl]-3,6-dimethyl-2-(4-methyloxan-4-yl)quinazolin-4-one?
The IUPAC name of 8-[(1R)-1-[4-fluoro-2-(4-hydroxypiperidin-1-yl)anilino]ethyl]-3,6-dimethyl-2-(4-methyloxan-4-yl)quinazolin-4-one (CID 170753689) is 8-[(1R)-1-[4-fluoro-2-(4-hydroxypiperidin-1-yl)anilino]ethyl]-3,6-dimethyl-2-(4-methyloxan-4-yl)quinazolin-4-one.
What is the SMILES notation for 8-[(1R)-1-[4-fluoro-2-(4-hydroxypiperidin-1-yl)anilino]ethyl]-3,6-dimethyl-2-(4-methyloxan-4-yl)quinazolin-4-one?
The canonical SMILES for 8-[(1R)-1-[4-fluoro-2-(4-hydroxypiperidin-1-yl)anilino]ethyl]-3,6-dimethyl-2-(4-methyloxan-4-yl)quinazolin-4-one is Cc1cc([C@@H](C)Nc2ccc(F)cc2N2CCC(O)CC2)c2nc(C3(C)CCOCC3)n(C)c(=O)c2c1.
What is the InChIKey of 8-[(1R)-1-[4-fluoro-2-(4-hydroxypiperidin-1-yl)anilino]ethyl]-3,6-dimethyl-2-(4-methyloxan-4-yl)quinazolin-4-one?
The InChIKey is XCMYGYLILQOVPI-LJQANCHMSA-N. The full InChI is InChI=1S/C29H37FN4O3/c1-18-15-22(19(2)31-24-6-5-20(30)17-25(24)34-11-7-21(35)8-12-34)26-23(16-18)27(36)33(4)28(32-26)29(3)9-13-37-14-10-29/h5-6,15-17,19,21,31,35H,7-14H2,1-4H3/t19-/m1/s1.
What are the key properties of 8-[(1R)-1-[4-fluoro-2-(4-hydroxypiperidin-1-yl)anilino]ethyl]-3,6-dimethyl-2-(4-methyloxan-4-yl)quinazolin-4-one?
8-[(1R)-1-[4-fluoro-2-(4-hydroxypiperidin-1-yl)anilino]ethyl]-3,6-dimethyl-2-(4-methyloxan-4-yl)quinazolin-4-one has a molecular weight of 508.64 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1R)-1-[4-fluoro-2-(4-hydroxypiperidin-1-yl)anilino]ethyl]-3,6-dimethyl-2-(4-methyloxan-4-yl)quinazolin-4-one is sourced from PubChem (CID 170753689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).