3-[[2-[(2S)-2-(6-chloro-5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrimido[4,5-b][1,4]oxazine-4,6-dione

C19H15ClFN7O5 — CID 162510489

IUPAC3-[[2-[(2S)-2-(6-chloro-5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrimido[4,5-b][1,4]oxazine-4,6-dione
SMILESCN1C(=O)COc2ncn(Cc3nnn(C[C@H](O)c4cc5cc(F)c(Cl)cc5o4)n3)c(=O)c21
InChIInChI=1S/C19H15ClFN7O5/c1-26-16(30)7-32-18-17(26)19(31)27(8-22-18)6-15-23-25-28(24-15)5-12(29)14-3-9-2-11(21)10(20)4-13(9)33-14/h2-4,8,12,29H,5-7H2,1H3/t12-/m0/s1
InChIKeyYYJTUYJOTKMXGL-LBPRGKRZSA-N
MW475.82 g/mol
LogP0.91
Rot. Bonds5

About 3-[[2-[(2S)-2-(6-chloro-5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrimido[4,5-b][1,4]oxazine-4,6-dione

3-[[2-[(2S)-2-(6-chloro-5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrimido[4,5-b][1,4]oxazine-4,6-dione (PubChem CID 162510489) has the molecular formula C19H15ClFN7O5 and a molecular weight of 475.82 g/mol. Its IUPAC name is 3-[[2-[(2S)-2-(6-chloro-5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrimido[4,5-b][1,4]oxazine-4,6-dione.

Molecular Properties

Compound Name3-[[2-[(2S)-2-(6-chloro-5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrimido[4,5-b][1,4]oxazine-4,6-dione
PubChem CID162510489
Molecular FormulaC19H15ClFN7O5
Molecular Weight475.82 g/mol
Exact Mass475.08
IUPAC Name3-[[2-[(2S)-2-(6-chloro-5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrimido[4,5-b][1,4]oxazine-4,6-dione
SMILESCN1C(=O)COc2ncn(Cc3nnn(C[C@H](O)c4cc5cc(F)c(Cl)cc5o4)n3)c(=O)c21
InChIInChI=1S/C19H15ClFN7O5/c1-26-16(30)7-32-18-17(26)19(31)27(8-22-18)6-15-23-25-28(24-15)5-12(29)14-3-9-2-11(21)10(20)4-13(9)33-14/h2-4,8,12,29H,5-7H2,1H3/t12-/m0/s1
InChIKeyYYJTUYJOTKMXGL-LBPRGKRZSA-N
XLogP0.91
TPSA141.40 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.82
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[[2-[(2S)-2-(6-chloro-5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrimido[4,5-b][1,4]oxazine-4,6-dione with MolForge

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Related Compounds

3-[[2-[(2R)-2-(4-bromophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrimido[4,5-b][1,4]oxazine-4,6-dione
CID 162510490
(7R)-3-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5,7-dimethylpyrimido[4,5-b][1,4]oxazine-4,6-dione
CID 162510457
1-[[2-[(2S)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide
CID 162426029
3-[[2-[(2S)-2-(5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-6-methyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 164735223
4-[[2-[(2S)-2-hydroxy-2-(5-methyl-1-benzofuran-2-yl)ethyl]tetrazol-5-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-3,10-dione
CID 158470846
3-[[2-[(2R)-2-(2-ethynyl-1-benzofuran-6-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide
CID 164954132
1-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-N-(2,2-difluoroethyl)-3-methyl-2,4-dioxopyrimidine-5-carboxamide
CID 162426002
3-[[2-[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one
CID 177208915
3-[[2-[(2S)-2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-4-oxothieno[2,3-d]pyrimidine-5-carboxamide
CID 164735254
1-[[2-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide
CID 162426008
7-(3-chloro-4-fluorophenyl)-1-methyl-5H-4,1-benzoxazepin-2-one
CID 71728840
3-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methyl-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one
CID 171665294

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2S)-2-(6-chloro-5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrimido[4,5-b][1,4]oxazine-4,6-dione?
The IUPAC name of 3-[[2-[(2S)-2-(6-chloro-5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrimido[4,5-b][1,4]oxazine-4,6-dione (CID 162510489) is 3-[[2-[(2S)-2-(6-chloro-5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrimido[4,5-b][1,4]oxazine-4,6-dione.
What is the SMILES notation for 3-[[2-[(2S)-2-(6-chloro-5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrimido[4,5-b][1,4]oxazine-4,6-dione?
The canonical SMILES for 3-[[2-[(2S)-2-(6-chloro-5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrimido[4,5-b][1,4]oxazine-4,6-dione is CN1C(=O)COc2ncn(Cc3nnn(C[C@H](O)c4cc5cc(F)c(Cl)cc5o4)n3)c(=O)c21.
What is the InChIKey of 3-[[2-[(2S)-2-(6-chloro-5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrimido[4,5-b][1,4]oxazine-4,6-dione?
The InChIKey is YYJTUYJOTKMXGL-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H15ClFN7O5/c1-26-16(30)7-32-18-17(26)19(31)27(8-22-18)6-15-23-25-28(24-15)5-12(29)14-3-9-2-11(21)10(20)4-13(9)33-14/h2-4,8,12,29H,5-7H2,1H3/t12-/m0/s1.
What are the key properties of 3-[[2-[(2S)-2-(6-chloro-5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrimido[4,5-b][1,4]oxazine-4,6-dione?
3-[[2-[(2S)-2-(6-chloro-5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrimido[4,5-b][1,4]oxazine-4,6-dione has a molecular weight of 475.82 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2S)-2-(6-chloro-5-fluoro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-5-methylpyrimido[4,5-b][1,4]oxazine-4,6-dione is sourced from PubChem (CID 162510489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).