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

C27H31F2N5O — CID 139390050

IUPACN-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-amine
SMILESCC(C)N1CCc2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)cc2C1
InChIInChI=1S/C27H31F2N5O/c1-16(2)33-8-7-18-5-6-21(11-20(18)15-33)31-27-30-14-23(29)25(32-27)19-12-22(28)26-24(13-19)34(17(3)4)9-10-35-26/h5-6,11-14,16-17H,7-10,15H2,1-4H3,(H,30,31,32)
InChIKeyVRIWWBXFSKWVDK-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.54
Rot. Bonds5

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

N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-amine (PubChem CID 139390050) has the molecular formula C27H31F2N5O and a molecular weight of 479.58 g/mol. Its IUPAC name is N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-amine.

Molecular Properties

Compound NameN-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-amine
PubChem CID139390050
Molecular FormulaC27H31F2N5O
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC NameN-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-amine
SMILESCC(C)N1CCc2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)cc2C1
InChIInChI=1S/C27H31F2N5O/c1-16(2)33-8-7-18-5-6-21(11-20(18)15-33)31-27-30-14-23(29)25(32-27)19-12-22(28)26-24(13-19)34(17(3)4)9-10-35-26/h5-6,11-14,16-17H,7-10,15H2,1-4H3,(H,30,31,32)
InChIKeyVRIWWBXFSKWVDK-UHFFFAOYSA-N
XLogP5.54
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-amine?
The IUPAC name of N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-amine (CID 139390050) is N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-amine.
What is the SMILES notation for N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-amine?
The canonical SMILES for N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-amine is CC(C)N1CCc2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)cc2C1.
What is the InChIKey of N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-amine?
The InChIKey is VRIWWBXFSKWVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N5O/c1-16(2)33-8-7-18-5-6-21(11-20(18)15-33)31-27-30-14-23(29)25(32-27)19-12-22(28)26-24(13-19)34(17(3)4)9-10-35-26/h5-6,11-14,16-17H,7-10,15H2,1-4H3,(H,30,31,32).
What are the key properties of N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-amine?
N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-amine has a molecular weight of 479.58 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-amine is sourced from PubChem (CID 139390050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).