N-[[4-fluoro-2-(triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclopentane]-2-carboxamide

C21H21FN6O4 — CID 54719273

About N-[[4-fluoro-2-(triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclopentane]-2-carboxamide

N-[[4-fluoro-2-(triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclopentane]-2-carboxamide (PubChem CID 54719273) has the molecular formula C21H21FN6O4 and a molecular weight of 440.44 g/mol. Its IUPAC name is N-[[4-fluoro-2-(triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclopentane]-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-fluoro-2-(triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclopentane]-2-carboxamide
• PubChem CID: 54719273
• Molecular Formula: C21H21FN6O4
• Molecular Weight: 440.44 g/mol
• Exact Mass: 440.16
• IUPAC Name: N-[[4-fluoro-2-(triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclopentane]-2-carboxamide
• SMILES: O=C(NCc1ccc(F)cc1-n1ccnn1)c1nc2n(c(=O)c1O)CCOC21CCCC1
• InChI: InChI=1S/C21H21FN6O4/c22-14-4-3-13(15(11-14)28-8-7-24-26-28)12-23-18(30)16-17(29)19(31)27-9-10-32-21(20(27)25-16)5-1-2-6-21/h3-4,7-8,11,29H,1-2,5-6,9-10,12H2,(H,23,30)
• InChIKey: CMWIMRMIKIFZQX-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 124.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.44
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclopentane]-2-carboxamide?

The IUPAC name of N-[[4-fluoro-2-(triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclopentane]-2-carboxamide (CID 54719273) is N-[[4-fluoro-2-(triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclopentane]-2-carboxamide.

What is the SMILES notation for N-[[4-fluoro-2-(triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclopentane]-2-carboxamide?

The canonical SMILES for N-[[4-fluoro-2-(triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclopentane]-2-carboxamide is O=C(NCc1ccc(F)cc1-n1ccnn1)c1nc2n(c(=O)c1O)CCOC21CCCC1.

What is the InChIKey of N-[[4-fluoro-2-(triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclopentane]-2-carboxamide?

The InChIKey is CMWIMRMIKIFZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O4/c22-14-4-3-13(15(11-14)28-8-7-24-26-28)12-23-18(30)16-17(29)19(31)27-9-10-32-21(20(27)25-16)5-1-2-6-21/h3-4,7-8,11,29H,1-2,5-6,9-10,12H2,(H,23,30).

What are the key properties of N-[[4-fluoro-2-(triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclopentane]-2-carboxamide?

N-[[4-fluoro-2-(triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclopentane]-2-carboxamide has a molecular weight of 440.44 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-fluoro-2-(triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclopentane]-2-carboxamide is sourced from PubChem (CID 54719273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).