(2-fluoro-2-methylazetidin-1-yl)-[4-[4-[hydroxy(methylamino)methyl]-3-methylphenyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]methanone

C20H25FN4O3 — CID 154994034

IUPAC(2-fluoro-2-methylazetidin-1-yl)-[4-[4-[hydroxy(methylamino)methyl]-3-methylphenyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]methanone
SMILESCNC(O)c1ccc(N2CCOc3cc(C(=O)N4CCC4(C)F)[nH]c32)cc1C
InChIInChI=1S/C20H25FN4O3/c1-12-10-13(4-5-14(12)18(26)22-3)24-8-9-28-16-11-15(23-17(16)24)19(27)25-7-6-20(25,2)21/h4-5,10-11,18,22-23,26H,6-9H2,1-3H3
InChIKeyYHVKAMNULSRXIW-UHFFFAOYSA-N
MW388.44 g/mol
LogP2.60
Rot. Bonds4

About (2-fluoro-2-methylazetidin-1-yl)-[4-[4-[hydroxy(methylamino)methyl]-3-methylphenyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]methanone

(2-fluoro-2-methylazetidin-1-yl)-[4-[4-[hydroxy(methylamino)methyl]-3-methylphenyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]methanone (PubChem CID 154994034) has the molecular formula C20H25FN4O3 and a molecular weight of 388.44 g/mol. Its IUPAC name is (2-fluoro-2-methylazetidin-1-yl)-[4-[4-[hydroxy(methylamino)methyl]-3-methylphenyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]methanone.

Molecular Properties

Compound Name(2-fluoro-2-methylazetidin-1-yl)-[4-[4-[hydroxy(methylamino)methyl]-3-methylphenyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]methanone
PubChem CID154994034
Molecular FormulaC20H25FN4O3
Molecular Weight388.44 g/mol
Exact Mass388.19
IUPAC Name(2-fluoro-2-methylazetidin-1-yl)-[4-[4-[hydroxy(methylamino)methyl]-3-methylphenyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]methanone
SMILESCNC(O)c1ccc(N2CCOc3cc(C(=O)N4CCC4(C)F)[nH]c32)cc1C
InChIInChI=1S/C20H25FN4O3/c1-12-10-13(4-5-14(12)18(26)22-3)24-8-9-28-16-11-15(23-17(16)24)19(27)25-7-6-20(25,2)21/h4-5,10-11,18,22-23,26H,6-9H2,1-3H3
InChIKeyYHVKAMNULSRXIW-UHFFFAOYSA-N
XLogP2.60
TPSA80.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-2-methylazetidin-1-yl)-[4-[4-[hydroxy(methylamino)methyl]-3-methylphenyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]methanone?
The IUPAC name of (2-fluoro-2-methylazetidin-1-yl)-[4-[4-[hydroxy(methylamino)methyl]-3-methylphenyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]methanone (CID 154994034) is (2-fluoro-2-methylazetidin-1-yl)-[4-[4-[hydroxy(methylamino)methyl]-3-methylphenyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]methanone.
What is the SMILES notation for (2-fluoro-2-methylazetidin-1-yl)-[4-[4-[hydroxy(methylamino)methyl]-3-methylphenyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]methanone?
The canonical SMILES for (2-fluoro-2-methylazetidin-1-yl)-[4-[4-[hydroxy(methylamino)methyl]-3-methylphenyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]methanone is CNC(O)c1ccc(N2CCOc3cc(C(=O)N4CCC4(C)F)[nH]c32)cc1C.
What is the InChIKey of (2-fluoro-2-methylazetidin-1-yl)-[4-[4-[hydroxy(methylamino)methyl]-3-methylphenyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]methanone?
The InChIKey is YHVKAMNULSRXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O3/c1-12-10-13(4-5-14(12)18(26)22-3)24-8-9-28-16-11-15(23-17(16)24)19(27)25-7-6-20(25,2)21/h4-5,10-11,18,22-23,26H,6-9H2,1-3H3.
What are the key properties of (2-fluoro-2-methylazetidin-1-yl)-[4-[4-[hydroxy(methylamino)methyl]-3-methylphenyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]methanone?
(2-fluoro-2-methylazetidin-1-yl)-[4-[4-[hydroxy(methylamino)methyl]-3-methylphenyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]methanone has a molecular weight of 388.44 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-2-methylazetidin-1-yl)-[4-[4-[hydroxy(methylamino)methyl]-3-methylphenyl]-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]methanone is sourced from PubChem (CID 154994034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).