7-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one

C24H23F2N5O2 — CID 139390073

IUPAC7-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc5c(c4)C(=O)NCC5)ncc3F)cc21
InChIInChI=1S/C24H23F2N5O2/c1-13(2)31-7-8-33-22-18(25)9-15(10-20(22)31)21-19(26)12-28-24(30-21)29-16-4-3-14-5-6-27-23(32)17(14)11-16/h3-4,9-13H,5-8H2,1-2H3,(H,27,32)(H,28,29,30)
InChIKeyLGTNVNQWJQDILD-UHFFFAOYSA-N
MW451.48 g/mol
LogP4.06
Rot. Bonds4

About 7-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one

7-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 139390073) has the molecular formula C24H23F2N5O2 and a molecular weight of 451.48 g/mol. Its IUPAC name is 7-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID139390073
Molecular FormulaC24H23F2N5O2
Molecular Weight451.48 g/mol
Exact Mass451.18
IUPAC Name7-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc5c(c4)C(=O)NCC5)ncc3F)cc21
InChIInChI=1S/C24H23F2N5O2/c1-13(2)31-7-8-33-22-18(25)9-15(10-20(22)31)21-19(26)12-28-24(30-21)29-16-4-3-14-5-6-27-23(32)17(14)11-16/h3-4,9-13H,5-8H2,1-2H3,(H,27,32)(H,28,29,30)
InChIKeyLGTNVNQWJQDILD-UHFFFAOYSA-N
XLogP4.06
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one (CID 139390073) is 7-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc5c(c4)C(=O)NCC5)ncc3F)cc21.
What is the InChIKey of 7-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is LGTNVNQWJQDILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O2/c1-13(2)31-7-8-33-22-18(25)9-15(10-20(22)31)21-19(26)12-28-24(30-21)29-16-4-3-14-5-6-27-23(32)17(14)11-16/h3-4,9-13H,5-8H2,1-2H3,(H,27,32)(H,28,29,30).
What are the key properties of 7-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one?
7-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 451.48 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 139390073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).