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

C25H28FN5O2 — CID 139409659

IUPACN-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine
SMILESCOc1cc(-c2nc(Nc3ccc4c(c3)CNCC4)ncc2F)cc2c1OCCN2C(C)C
InChIInChI=1S/C25H28FN5O2/c1-15(2)31-8-9-33-24-21(31)11-17(12-22(24)32-3)23-20(26)14-28-25(30-23)29-19-5-4-16-6-7-27-13-18(16)10-19/h4-5,10-12,14-15,27H,6-9,13H2,1-3H3,(H,28,29,30)
InChIKeyXYKASNKHFSRDMT-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.29
Rot. Bonds5

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

N-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine (PubChem CID 139409659) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine.

Molecular Properties

Compound NameN-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine
PubChem CID139409659
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC NameN-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine
SMILESCOc1cc(-c2nc(Nc3ccc4c(c3)CNCC4)ncc2F)cc2c1OCCN2C(C)C
InChIInChI=1S/C25H28FN5O2/c1-15(2)31-8-9-33-24-21(31)11-17(12-22(24)32-3)23-20(26)14-28-25(30-23)29-19-5-4-16-6-7-27-13-18(16)10-19/h4-5,10-12,14-15,27H,6-9,13H2,1-3H3,(H,28,29,30)
InChIKeyXYKASNKHFSRDMT-UHFFFAOYSA-N
XLogP4.29
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine?
The IUPAC name of N-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine (CID 139409659) is N-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine.
What is the SMILES notation for N-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine?
The canonical SMILES for N-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine is COc1cc(-c2nc(Nc3ccc4c(c3)CNCC4)ncc2F)cc2c1OCCN2C(C)C.
What is the InChIKey of N-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine?
The InChIKey is XYKASNKHFSRDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-15(2)31-8-9-33-24-21(31)11-17(12-22(24)32-3)23-20(26)14-28-25(30-23)29-19-5-4-16-6-7-27-13-18(16)10-19/h4-5,10-12,14-15,27H,6-9,13H2,1-3H3,(H,28,29,30).
What are the key properties of N-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine?
N-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine has a molecular weight of 449.53 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine is sourced from PubChem (CID 139409659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).