3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-fluoro-1H-quinazoline-2,4-dione

C20H20FN3O3 — CID 170392666

IUPAC3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-fluoro-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccc(F)cc2c(=O)n1C[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C20H20FN3O3/c21-15-5-6-18-17(9-15)19(26)24(20(27)22-18)12-16(25)11-23-8-7-13-3-1-2-4-14(13)10-23/h1-6,9,16,25H,7-8,10-12H2,(H,22,27)/t16-/m1/s1
InChIKeyZPAAKLWXBUFWKS-MRXNPFEDSA-N
MW369.40 g/mol
LogP1.25
Rot. Bonds4

About 3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-fluoro-1H-quinazoline-2,4-dione

3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-fluoro-1H-quinazoline-2,4-dione (PubChem CID 170392666) has the molecular formula C20H20FN3O3 and a molecular weight of 369.40 g/mol. Its IUPAC name is 3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-fluoro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-fluoro-1H-quinazoline-2,4-dione
PubChem CID170392666
Molecular FormulaC20H20FN3O3
Molecular Weight369.40 g/mol
Exact Mass369.15
IUPAC Name3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-fluoro-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccc(F)cc2c(=O)n1C[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C20H20FN3O3/c21-15-5-6-18-17(9-15)19(26)24(20(27)22-18)12-16(25)11-23-8-7-13-3-1-2-4-14(13)10-23/h1-6,9,16,25H,7-8,10-12H2,(H,22,27)/t16-/m1/s1
InChIKeyZPAAKLWXBUFWKS-MRXNPFEDSA-N
XLogP1.25
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-fluoro-1H-quinazoline-2,4-dione with MolForge

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Related Compounds

3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-quinazoline-2,4-dione
CID 42956978
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-benzimidazol-2-one
CID 139513783
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-imidazo[4,5-b]pyridin-2-one
CID 152721306
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]-1-[(4-hydroxyphenyl)methyl]quinazoline-2,4-dione
CID 177076986
1-[bis(4-fluorophenyl)methoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 15945201
1-[(2,2-difluorocyclopropyl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinazoline-2,4-dione
CID 177076987
3-(2,2-dimethylpropyl)-6-fluoro-1H-quinazoline-2,4-dione
CID 117261331
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-isoindol-1-one
CID 90307279
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-fluoro-3-methyl-2H-isoquinolin-1-one
CID 23084680
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(4-methoxyphenyl)quinazoline-2,4-dione
CID 177076988

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-fluoro-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-fluoro-1H-quinazoline-2,4-dione (CID 170392666) is 3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-fluoro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-fluoro-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-fluoro-1H-quinazoline-2,4-dione is O=c1[nH]c2ccc(F)cc2c(=O)n1C[C@H](O)CN1CCc2ccccc2C1.
What is the InChIKey of 3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-fluoro-1H-quinazoline-2,4-dione?
The InChIKey is ZPAAKLWXBUFWKS-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H20FN3O3/c21-15-5-6-18-17(9-15)19(26)24(20(27)22-18)12-16(25)11-23-8-7-13-3-1-2-4-14(13)10-23/h1-6,9,16,25H,7-8,10-12H2,(H,22,27)/t16-/m1/s1.
What are the key properties of 3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-fluoro-1H-quinazoline-2,4-dione?
3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-fluoro-1H-quinazoline-2,4-dione has a molecular weight of 369.40 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-fluoro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 170392666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).