N-[[4-fluoro-2-[3-[2-hydroxyethyl(methyl)carbamoyl]-1,2,4-triazol-1-yl]phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide

C23H26FN7O6 — CID 54717415

About N-[[4-fluoro-2-[3-[2-hydroxyethyl(methyl)carbamoyl]-1,2,4-triazol-1-yl]phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide

N-[[4-fluoro-2-[3-[2-hydroxyethyl(methyl)carbamoyl]-1,2,4-triazol-1-yl]phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (PubChem CID 54717415) has the molecular formula C23H26FN7O6 and a molecular weight of 515.50 g/mol. Its IUPAC name is N-[[4-fluoro-2-[3-[2-hydroxyethyl(methyl)carbamoyl]-1,2,4-triazol-1-yl]phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-fluoro-2-[3-[2-hydroxyethyl(methyl)carbamoyl]-1,2,4-triazol-1-yl]phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
• PubChem CID: 54717415
• Molecular Formula: C23H26FN7O6
• Molecular Weight: 515.50 g/mol
• Exact Mass: 515.19
• IUPAC Name: N-[[4-fluoro-2-[3-[2-hydroxyethyl(methyl)carbamoyl]-1,2,4-triazol-1-yl]phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
• SMILES: CN(CCO)C(=O)c1ncn(-c2cc(F)ccc2CNC(=O)c2nc3n(c(=O)c2O)CCOC3(C)C)n1
• InChI: InChI=1S/C23H26FN7O6/c1-23(2)22-27-16(17(33)20(35)30(22)7-9-37-23)19(34)25-11-13-4-5-14(24)10-15(13)31-12-26-18(28-31)21(36)29(3)6-8-32/h4-5,10,12,32-33H,6-9,11H2,1-3H3,(H,25,34)
• InChIKey: SOULCBFLJHWIRX-UHFFFAOYSA-N
• XLogP: -0.07
• TPSA: 164.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.50
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-[[4-fluoro-2-[3-[2-hydroxyethyl(methyl)carbamoyl]-1,2,4-triazol-1-yl]phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (CID 54717415) is N-[[4-fluoro-2-[3-[2-hydroxyethyl(methyl)carbamoyl]-1,2,4-triazol-1-yl]phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide.

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

The canonical SMILES for N-[[4-fluoro-2-[3-[2-hydroxyethyl(methyl)carbamoyl]-1,2,4-triazol-1-yl]phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is CN(CCO)C(=O)c1ncn(-c2cc(F)ccc2CNC(=O)c2nc3n(c(=O)c2O)CCOC3(C)C)n1.

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

The InChIKey is SOULCBFLJHWIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O6/c1-23(2)22-27-16(17(33)20(35)30(22)7-9-37-23)19(34)25-11-13-4-5-14(24)10-15(13)31-12-26-18(28-31)21(36)29(3)6-8-32/h4-5,10,12,32-33H,6-9,11H2,1-3H3,(H,25,34).

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

N-[[4-fluoro-2-[3-[2-hydroxyethyl(methyl)carbamoyl]-1,2,4-triazol-1-yl]phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 515.50 g/mol, XLogP of -0.07, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-fluoro-2-[3-[2-hydroxyethyl(methyl)carbamoyl]-1,2,4-triazol-1-yl]phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 54717415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).