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

C28H35FN4O3 — CID 170753137

IUPAC8-[(1R)-1-[4-fluoro-2-[(3S)-3-hydroxypiperidin-1-yl]anilino]ethyl]-3,6-dimethyl-2-(oxan-4-yl)quinazolin-4-one
SMILESCc1cc([C@@H](C)Nc2ccc(F)cc2N2CCC[C@H](O)C2)c2nc(C3CCOCC3)n(C)c(=O)c2c1
InChIInChI=1S/C28H35FN4O3/c1-17-13-22(26-23(14-17)28(35)32(3)27(31-26)19-8-11-36-12-9-19)18(2)30-24-7-6-20(29)15-25(24)33-10-4-5-21(34)16-33/h6-7,13-15,18-19,21,30,34H,4-5,8-12,16H2,1-3H3/t18-,21+/m1/s1
InChIKeyNXVHQAZNCTXRKO-NQIIRXRSSA-N
MW494.61 g/mol
LogP4.41
Rot. Bonds5

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

8-[(1R)-1-[4-fluoro-2-[(3S)-3-hydroxypiperidin-1-yl]anilino]ethyl]-3,6-dimethyl-2-(oxan-4-yl)quinazolin-4-one (PubChem CID 170753137) has the molecular formula C28H35FN4O3 and a molecular weight of 494.61 g/mol. Its IUPAC name is 8-[(1R)-1-[4-fluoro-2-[(3S)-3-hydroxypiperidin-1-yl]anilino]ethyl]-3,6-dimethyl-2-(oxan-4-yl)quinazolin-4-one.

Molecular Properties

Compound Name8-[(1R)-1-[4-fluoro-2-[(3S)-3-hydroxypiperidin-1-yl]anilino]ethyl]-3,6-dimethyl-2-(oxan-4-yl)quinazolin-4-one
PubChem CID170753137
Molecular FormulaC28H35FN4O3
Molecular Weight494.61 g/mol
Exact Mass494.27
IUPAC Name8-[(1R)-1-[4-fluoro-2-[(3S)-3-hydroxypiperidin-1-yl]anilino]ethyl]-3,6-dimethyl-2-(oxan-4-yl)quinazolin-4-one
SMILESCc1cc([C@@H](C)Nc2ccc(F)cc2N2CCC[C@H](O)C2)c2nc(C3CCOCC3)n(C)c(=O)c2c1
InChIInChI=1S/C28H35FN4O3/c1-17-13-22(26-23(14-17)28(35)32(3)27(31-26)19-8-11-36-12-9-19)18(2)30-24-7-6-20(29)15-25(24)33-10-4-5-21(34)16-33/h6-7,13-15,18-19,21,30,34H,4-5,8-12,16H2,1-3H3/t18-,21+/m1/s1
InChIKeyNXVHQAZNCTXRKO-NQIIRXRSSA-N
XLogP4.41
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(1R)-1-[4-fluoro-2-[(3S)-3-hydroxypiperidin-1-yl]anilino]ethyl]-3,6-dimethyl-2-(oxan-4-yl)quinazolin-4-one?
The IUPAC name of 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) is 8-[(1R)-1-[4-fluoro-2-[(3S)-3-hydroxypiperidin-1-yl]anilino]ethyl]-3,6-dimethyl-2-(oxan-4-yl)quinazolin-4-one.
What is the SMILES notation for 8-[(1R)-1-[4-fluoro-2-[(3S)-3-hydroxypiperidin-1-yl]anilino]ethyl]-3,6-dimethyl-2-(oxan-4-yl)quinazolin-4-one?
The canonical SMILES for 8-[(1R)-1-[4-fluoro-2-[(3S)-3-hydroxypiperidin-1-yl]anilino]ethyl]-3,6-dimethyl-2-(oxan-4-yl)quinazolin-4-one is Cc1cc([C@@H](C)Nc2ccc(F)cc2N2CCC[C@H](O)C2)c2nc(C3CCOCC3)n(C)c(=O)c2c1.
What is the InChIKey of 8-[(1R)-1-[4-fluoro-2-[(3S)-3-hydroxypiperidin-1-yl]anilino]ethyl]-3,6-dimethyl-2-(oxan-4-yl)quinazolin-4-one?
The InChIKey is NXVHQAZNCTXRKO-NQIIRXRSSA-N. The full InChI is InChI=1S/C28H35FN4O3/c1-17-13-22(26-23(14-17)28(35)32(3)27(31-26)19-8-11-36-12-9-19)18(2)30-24-7-6-20(29)15-25(24)33-10-4-5-21(34)16-33/h6-7,13-15,18-19,21,30,34H,4-5,8-12,16H2,1-3H3/t18-,21+/m1/s1.
What are the key properties of 8-[(1R)-1-[4-fluoro-2-[(3S)-3-hydroxypiperidin-1-yl]anilino]ethyl]-3,6-dimethyl-2-(oxan-4-yl)quinazolin-4-one?
8-[(1R)-1-[4-fluoro-2-[(3S)-3-hydroxypiperidin-1-yl]anilino]ethyl]-3,6-dimethyl-2-(oxan-4-yl)quinazolin-4-one has a molecular weight of 494.61 g/mol, XLogP of 4.41, 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-[(3S)-3-hydroxypiperidin-1-yl]anilino]ethyl]-3,6-dimethyl-2-(oxan-4-yl)quinazolin-4-one is sourced from PubChem (CID 170753137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).