1-[6-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea

C28H35FN8O3 — CID 44570583

IUPAC1-[6-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
SMILESCN1CC(C)(NC(=O)Nc2cccc(-c3nnnn3C)c2)C(CN2CCC[C@@H](Cc3ccc(F)cc3)C2)OC1=O
InChIInChI=1S/C28H35FN8O3/c1-28(31-26(38)30-23-8-4-7-21(15-23)25-32-33-34-36(25)3)18-35(2)27(39)40-24(28)17-37-13-5-6-20(16-37)14-19-9-11-22(29)12-10-19/h4,7-12,15,20,24H,5-6,13-14,16-18H2,1-3H3,(H2,30,31,38)/t20-,24?,28?/m0/s1
InChIKeyOTSUKARJPJAFRM-UEHGGBRMSA-N
MW550.64 g/mol
LogP3.30
Rot. Bonds7

About 1-[6-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea

1-[6-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea (PubChem CID 44570583) has the molecular formula C28H35FN8O3 and a molecular weight of 550.64 g/mol. Its IUPAC name is 1-[6-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[6-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
PubChem CID44570583
Molecular FormulaC28H35FN8O3
Molecular Weight550.64 g/mol
Exact Mass550.28
IUPAC Name1-[6-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
SMILESCN1CC(C)(NC(=O)Nc2cccc(-c3nnnn3C)c2)C(CN2CCC[C@@H](Cc3ccc(F)cc3)C2)OC1=O
InChIInChI=1S/C28H35FN8O3/c1-28(31-26(38)30-23-8-4-7-21(15-23)25-32-33-34-36(25)3)18-35(2)27(39)40-24(28)17-37-13-5-6-20(16-37)14-19-9-11-22(29)12-10-19/h4,7-12,15,20,24H,5-6,13-14,16-18H2,1-3H3,(H2,30,31,38)/t20-,24?,28?/m0/s1
InChIKeyOTSUKARJPJAFRM-UEHGGBRMSA-N
XLogP3.30
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.64
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[6-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
The IUPAC name of 1-[6-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea (CID 44570583) is 1-[6-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[6-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[6-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea is CN1CC(C)(NC(=O)Nc2cccc(-c3nnnn3C)c2)C(CN2CCC[C@@H](Cc3ccc(F)cc3)C2)OC1=O.
What is the InChIKey of 1-[6-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
The InChIKey is OTSUKARJPJAFRM-UEHGGBRMSA-N. The full InChI is InChI=1S/C28H35FN8O3/c1-28(31-26(38)30-23-8-4-7-21(15-23)25-32-33-34-36(25)3)18-35(2)27(39)40-24(28)17-37-13-5-6-20(16-37)14-19-9-11-22(29)12-10-19/h4,7-12,15,20,24H,5-6,13-14,16-18H2,1-3H3,(H2,30,31,38)/t20-,24?,28?/m0/s1.
What are the key properties of 1-[6-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
1-[6-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea has a molecular weight of 550.64 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 44570583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).