4-fluoro-N-[(2S)-1-(2-oxospiro[1H-pyrido[4,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)propan-2-yl]benzamide

C21H23FN4O3 — CID 166632131

IUPAC4-fluoro-N-[(2S)-1-(2-oxospiro[1H-pyrido[4,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)propan-2-yl]benzamide
SMILESC[C@@H](CN1CCC2(CC1)OC(=O)Nc1ccncc12)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H23FN4O3/c1-14(24-19(27)15-2-4-16(22)5-3-15)13-26-10-7-21(8-11-26)17-12-23-9-6-18(17)25-20(28)29-21/h2-6,9,12,14H,7-8,10-11,13H2,1H3,(H,24,27)(H,25,28)/t14-/m0/s1
InChIKeyFICBTKLLNFBMSQ-AWEZNQCLSA-N
MW398.44 g/mol
LogP2.89
Rot. Bonds4

About 4-fluoro-N-[(2S)-1-(2-oxospiro[1H-pyrido[4,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)propan-2-yl]benzamide

4-fluoro-N-[(2S)-1-(2-oxospiro[1H-pyrido[4,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)propan-2-yl]benzamide (PubChem CID 166632131) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-1-(2-oxospiro[1H-pyrido[4,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)propan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(2S)-1-(2-oxospiro[1H-pyrido[4,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)propan-2-yl]benzamide
PubChem CID166632131
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC Name4-fluoro-N-[(2S)-1-(2-oxospiro[1H-pyrido[4,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)propan-2-yl]benzamide
SMILESC[C@@H](CN1CCC2(CC1)OC(=O)Nc1ccncc12)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H23FN4O3/c1-14(24-19(27)15-2-4-16(22)5-3-15)13-26-10-7-21(8-11-26)17-12-23-9-6-18(17)25-20(28)29-21/h2-6,9,12,14H,7-8,10-11,13H2,1H3,(H,24,27)(H,25,28)/t14-/m0/s1
InChIKeyFICBTKLLNFBMSQ-AWEZNQCLSA-N
XLogP2.89
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-1-(2-oxospiro[1H-pyrido[4,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)propan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[(2S)-1-(2-oxospiro[1H-pyrido[4,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)propan-2-yl]benzamide (CID 166632131) is 4-fluoro-N-[(2S)-1-(2-oxospiro[1H-pyrido[4,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)propan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(2S)-1-(2-oxospiro[1H-pyrido[4,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)propan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[(2S)-1-(2-oxospiro[1H-pyrido[4,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)propan-2-yl]benzamide is C[C@@H](CN1CCC2(CC1)OC(=O)Nc1ccncc12)NC(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[(2S)-1-(2-oxospiro[1H-pyrido[4,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)propan-2-yl]benzamide?
The InChIKey is FICBTKLLNFBMSQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-14(24-19(27)15-2-4-16(22)5-3-15)13-26-10-7-21(8-11-26)17-12-23-9-6-18(17)25-20(28)29-21/h2-6,9,12,14H,7-8,10-11,13H2,1H3,(H,24,27)(H,25,28)/t14-/m0/s1.
What are the key properties of 4-fluoro-N-[(2S)-1-(2-oxospiro[1H-pyrido[4,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)propan-2-yl]benzamide?
4-fluoro-N-[(2S)-1-(2-oxospiro[1H-pyrido[4,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)propan-2-yl]benzamide has a molecular weight of 398.44 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2S)-1-(2-oxospiro[1H-pyrido[4,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)propan-2-yl]benzamide is sourced from PubChem (CID 166632131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).