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

C19H17FN6O5 — CID 54680885

IUPACN-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxetane]-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1-n1cncn1)c1nc2n(c(=O)c1O)CCOC21COC1
InChIInChI=1S/C19H17FN6O5/c20-12-2-1-11(13(5-12)26-10-21-9-23-26)6-22-16(28)14-15(27)17(29)25-3-4-31-19(7-30-8-19)18(25)24-14/h1-2,5,9-10,27H,3-4,6-8H2,(H,22,28)
InChIKeyZHBBXKKAMVKPGD-UHFFFAOYSA-N
MW428.38 g/mol
LogP-0.15
Rot. Bonds4

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

N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxetane]-2-carboxamide (PubChem CID 54680885) has the molecular formula C19H17FN6O5 and a molecular weight of 428.38 g/mol. Its IUPAC name is N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxetane]-2-carboxamide.

Molecular Properties

Compound NameN-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxetane]-2-carboxamide
PubChem CID54680885
Molecular FormulaC19H17FN6O5
Molecular Weight428.38 g/mol
Exact Mass428.12
IUPAC NameN-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxetane]-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1-n1cncn1)c1nc2n(c(=O)c1O)CCOC21COC1
InChIInChI=1S/C19H17FN6O5/c20-12-2-1-11(13(5-12)26-10-21-9-23-26)6-22-16(28)14-15(27)17(29)25-3-4-31-19(7-30-8-19)18(25)24-14/h1-2,5,9-10,27H,3-4,6-8H2,(H,22,28)
InChIKeyZHBBXKKAMVKPGD-UHFFFAOYSA-N
XLogP-0.15
TPSA133.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.38
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxetane]-2-carboxamide?
The IUPAC name of N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxetane]-2-carboxamide (CID 54680885) is N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxetane]-2-carboxamide.
What is the SMILES notation for N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxetane]-2-carboxamide?
The canonical SMILES for N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxetane]-2-carboxamide is O=C(NCc1ccc(F)cc1-n1cncn1)c1nc2n(c(=O)c1O)CCOC21COC1.
What is the InChIKey of N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxetane]-2-carboxamide?
The InChIKey is ZHBBXKKAMVKPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O5/c20-12-2-1-11(13(5-12)26-10-21-9-23-26)6-22-16(28)14-15(27)17(29)25-3-4-31-19(7-30-8-19)18(25)24-14/h1-2,5,9-10,27H,3-4,6-8H2,(H,22,28).
What are the key properties of N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxetane]-2-carboxamide?
N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxetane]-2-carboxamide has a molecular weight of 428.38 g/mol, XLogP of -0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxetane]-2-carboxamide is sourced from PubChem (CID 54680885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).