1-[(2,2-difluorocyclopropyl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinazoline-2,4-dione

C24H25F2N3O3 — CID 177076987

IUPAC1-[(2,2-difluorocyclopropyl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinazoline-2,4-dione
SMILESO=c1c2ccccc2n(CC2CC2(F)F)c(=O)n1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C24H25F2N3O3/c25-24(26)11-18(24)13-28-21-8-4-3-7-20(21)22(31)29(23(28)32)15-19(30)14-27-10-9-16-5-1-2-6-17(16)12-27/h1-8,18-19,30H,9-15H2
InChIKeyGLUJJRYHRBBZTG-UHFFFAOYSA-N
MW441.48 g/mol
LogP2.24
Rot. Bonds6

About 1-[(2,2-difluorocyclopropyl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinazoline-2,4-dione

1-[(2,2-difluorocyclopropyl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinazoline-2,4-dione (PubChem CID 177076987) has the molecular formula C24H25F2N3O3 and a molecular weight of 441.48 g/mol. Its IUPAC name is 1-[(2,2-difluorocyclopropyl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name1-[(2,2-difluorocyclopropyl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinazoline-2,4-dione
PubChem CID177076987
Molecular FormulaC24H25F2N3O3
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Name1-[(2,2-difluorocyclopropyl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinazoline-2,4-dione
SMILESO=c1c2ccccc2n(CC2CC2(F)F)c(=O)n1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C24H25F2N3O3/c25-24(26)11-18(24)13-28-21-8-4-3-7-20(21)22(31)29(23(28)32)15-19(30)14-27-10-9-16-5-1-2-6-17(16)12-27/h1-8,18-19,30H,9-15H2
InChIKeyGLUJJRYHRBBZTG-UHFFFAOYSA-N
XLogP2.24
TPSA67.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-[(4-hydroxyphenyl)methyl]quinazoline-2,4-dione
CID 177076986
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-morpholin-4-yl-4-oxobutyl)quinazoline-2,4-dione
CID 177076947
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-methoxyphenyl)quinazoline-2,4-dione
CID 177076988
3-[(2S)-2-hydroxy-3-(3,4,6,7-tetrahydro-1H-isoquinolin-2-yl)propyl]-1-(2-methylpropyl)quinazoline-2,4-dione
CID 170591272
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-quinazoline-2,4-dione
CID 42956978
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinazolin-4-one
CID 47556817
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-benzimidazol-2-one
CID 139513783
3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-fluoro-1H-quinazoline-2,4-dione
CID 170392666
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methylindol-1-yl)propan-2-ol
CID 177371282
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-isoindol-1-one
CID 90307279
3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-methoxy-1H-quinazoline-2,4-dione
CID 170392769
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-imidazo[4,5-b]pyridin-2-one
CID 152721306

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluorocyclopropyl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinazoline-2,4-dione?
The IUPAC name of 1-[(2,2-difluorocyclopropyl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinazoline-2,4-dione (CID 177076987) is 1-[(2,2-difluorocyclopropyl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinazoline-2,4-dione.
What is the SMILES notation for 1-[(2,2-difluorocyclopropyl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinazoline-2,4-dione?
The canonical SMILES for 1-[(2,2-difluorocyclopropyl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinazoline-2,4-dione is O=c1c2ccccc2n(CC2CC2(F)F)c(=O)n1CC(O)CN1CCc2ccccc2C1.
What is the InChIKey of 1-[(2,2-difluorocyclopropyl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinazoline-2,4-dione?
The InChIKey is GLUJJRYHRBBZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O3/c25-24(26)11-18(24)13-28-21-8-4-3-7-20(21)22(31)29(23(28)32)15-19(30)14-27-10-9-16-5-1-2-6-17(16)12-27/h1-8,18-19,30H,9-15H2.
What are the key properties of 1-[(2,2-difluorocyclopropyl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinazoline-2,4-dione?
1-[(2,2-difluorocyclopropyl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinazoline-2,4-dione has a molecular weight of 441.48 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-difluorocyclopropyl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinazoline-2,4-dione is sourced from PubChem (CID 177076987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).