4-fluoro-N-[(2S)-1-(7-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)propan-2-yl]benzamide

C22H23F2N3O3 — CID 166629664

IUPAC4-fluoro-N-[(2S)-1-(7-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)propan-2-yl]benzamide
SMILESC[C@@H](CN1CCC2(CC1)OC(=O)Nc1cc(F)ccc12)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H23F2N3O3/c1-14(25-20(28)15-2-4-16(23)5-3-15)13-27-10-8-22(9-11-27)18-7-6-17(24)12-19(18)26-21(29)30-22/h2-7,12,14H,8-11,13H2,1H3,(H,25,28)(H,26,29)/t14-/m0/s1
InChIKeySAYDLSNHEFBCSP-AWEZNQCLSA-N
MW415.44 g/mol
LogP3.64
Rot. Bonds4

About 4-fluoro-N-[(2S)-1-(7-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)propan-2-yl]benzamide

4-fluoro-N-[(2S)-1-(7-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)propan-2-yl]benzamide (PubChem CID 166629664) has the molecular formula C22H23F2N3O3 and a molecular weight of 415.44 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-1-(7-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)propan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(2S)-1-(7-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)propan-2-yl]benzamide
PubChem CID166629664
Molecular FormulaC22H23F2N3O3
Molecular Weight415.44 g/mol
Exact Mass415.17
IUPAC Name4-fluoro-N-[(2S)-1-(7-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)propan-2-yl]benzamide
SMILESC[C@@H](CN1CCC2(CC1)OC(=O)Nc1cc(F)ccc12)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H23F2N3O3/c1-14(25-20(28)15-2-4-16(23)5-3-15)13-27-10-8-22(9-11-27)18-7-6-17(24)12-19(18)26-21(29)30-22/h2-7,12,14H,8-11,13H2,1H3,(H,25,28)(H,26,29)/t14-/m0/s1
InChIKeySAYDLSNHEFBCSP-AWEZNQCLSA-N
XLogP3.64
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-1-(7-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)propan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[(2S)-1-(7-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)propan-2-yl]benzamide (CID 166629664) is 4-fluoro-N-[(2S)-1-(7-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)propan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(2S)-1-(7-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)propan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[(2S)-1-(7-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)propan-2-yl]benzamide is C[C@@H](CN1CCC2(CC1)OC(=O)Nc1cc(F)ccc12)NC(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[(2S)-1-(7-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)propan-2-yl]benzamide?
The InChIKey is SAYDLSNHEFBCSP-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23F2N3O3/c1-14(25-20(28)15-2-4-16(23)5-3-15)13-27-10-8-22(9-11-27)18-7-6-17(24)12-19(18)26-21(29)30-22/h2-7,12,14H,8-11,13H2,1H3,(H,25,28)(H,26,29)/t14-/m0/s1.
What are the key properties of 4-fluoro-N-[(2S)-1-(7-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)propan-2-yl]benzamide?
4-fluoro-N-[(2S)-1-(7-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)propan-2-yl]benzamide has a molecular weight of 415.44 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2S)-1-(7-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)propan-2-yl]benzamide is sourced from PubChem (CID 166629664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).