[(1S)-2-fluoro-1-phenylethyl] N-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate

C19H17FN6O4 — CID 166880353

IUPAC[(1S)-2-fluoro-1-phenylethyl] N-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate
SMILESCn1nnc(-c2ccc3c(n2)OCC(=O)N3)c1NC(=O)O[C@H](CF)c1ccccc1
InChIInChI=1S/C19H17FN6O4/c1-26-17(23-19(28)30-14(9-20)11-5-3-2-4-6-11)16(24-25-26)12-7-8-13-18(22-12)29-10-15(27)21-13/h2-8,14H,9-10H2,1H3,(H,21,27)(H,23,28)/t14-/m1/s1
InChIKeyGRMOQTPQGBBGRG-CQSZACIVSA-N
MW412.38 g/mol
LogP2.47
Rot. Bonds5

About [(1S)-2-fluoro-1-phenylethyl] N-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate

[(1S)-2-fluoro-1-phenylethyl] N-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate (PubChem CID 166880353) has the molecular formula C19H17FN6O4 and a molecular weight of 412.38 g/mol. Its IUPAC name is [(1S)-2-fluoro-1-phenylethyl] N-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1S)-2-fluoro-1-phenylethyl] N-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate
PubChem CID166880353
Molecular FormulaC19H17FN6O4
Molecular Weight412.38 g/mol
Exact Mass412.13
IUPAC Name[(1S)-2-fluoro-1-phenylethyl] N-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate
SMILESCn1nnc(-c2ccc3c(n2)OCC(=O)N3)c1NC(=O)O[C@H](CF)c1ccccc1
InChIInChI=1S/C19H17FN6O4/c1-26-17(23-19(28)30-14(9-20)11-5-3-2-4-6-11)16(24-25-26)12-7-8-13-18(22-12)29-10-15(27)21-13/h2-8,14H,9-10H2,1H3,(H,21,27)(H,23,28)/t14-/m1/s1
InChIKeyGRMOQTPQGBBGRG-CQSZACIVSA-N
XLogP2.47
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1S)-2-fluoro-1-phenylethyl] N-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate 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 [(1S)-2-fluoro-1-phenylethyl] N-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate?
The IUPAC name of [(1S)-2-fluoro-1-phenylethyl] N-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate (CID 166880353) is [(1S)-2-fluoro-1-phenylethyl] N-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate.
What is the SMILES notation for [(1S)-2-fluoro-1-phenylethyl] N-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate?
The canonical SMILES for [(1S)-2-fluoro-1-phenylethyl] N-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate is Cn1nnc(-c2ccc3c(n2)OCC(=O)N3)c1NC(=O)O[C@H](CF)c1ccccc1.
What is the InChIKey of [(1S)-2-fluoro-1-phenylethyl] N-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate?
The InChIKey is GRMOQTPQGBBGRG-CQSZACIVSA-N. The full InChI is InChI=1S/C19H17FN6O4/c1-26-17(23-19(28)30-14(9-20)11-5-3-2-4-6-11)16(24-25-26)12-7-8-13-18(22-12)29-10-15(27)21-13/h2-8,14H,9-10H2,1H3,(H,21,27)(H,23,28)/t14-/m1/s1.
What are the key properties of [(1S)-2-fluoro-1-phenylethyl] N-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate?
[(1S)-2-fluoro-1-phenylethyl] N-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate has a molecular weight of 412.38 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-fluoro-1-phenylethyl] N-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate is sourced from PubChem (CID 166880353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).