1'-(3-fluoro-4-pyridinyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one

C18H18FN3O2 — CID 167920225

IUPAC1'-(3-fluoro-4-pyridinyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
SMILESO=C1NCC2(CCN(c3ccncc3F)CC2)Oc2ccccc21
InChIInChI=1S/C18H18FN3O2/c19-14-11-20-8-5-15(14)22-9-6-18(7-10-22)12-21-17(23)13-3-1-2-4-16(13)24-18/h1-5,8,11H,6-7,9-10,12H2,(H,21,23)
InChIKeyAQXKRZMRZWZTRQ-UHFFFAOYSA-N
MW327.36 g/mol
LogP2.38
Rot. Bonds1

About 1'-(3-fluoro-4-pyridinyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one

1'-(3-fluoro-4-pyridinyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one (PubChem CID 167920225) has the molecular formula C18H18FN3O2 and a molecular weight of 327.36 g/mol. Its IUPAC name is 1'-(3-fluoro-4-pyridinyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one.

Molecular Properties

Compound Name1'-(3-fluoro-4-pyridinyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
PubChem CID167920225
Molecular FormulaC18H18FN3O2
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Name1'-(3-fluoro-4-pyridinyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
SMILESO=C1NCC2(CCN(c3ccncc3F)CC2)Oc2ccccc21
InChIInChI=1S/C18H18FN3O2/c19-14-11-20-8-5-15(14)22-9-6-18(7-10-22)12-21-17(23)13-3-1-2-4-16(13)24-18/h1-5,8,11H,6-7,9-10,12H2,(H,21,23)
InChIKeyAQXKRZMRZWZTRQ-UHFFFAOYSA-N
XLogP2.38
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1'-(1H-benzimidazol-2-yl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 146106483
spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-5-one
CID 126827517
1'-(1,2-oxazol-5-ylmethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 154770470
1'-ethylsulfonylspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 92587685
1'-(3-fluoro-4-pyridinyl)spiro[6,7,8,8a-tetrahydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one
CID 70037773
1'-[(2-methylpyrazol-3-yl)methyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 134788591
1'-(1-methyl-5-oxopyrrolidine-3-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 110233864
(2R)-1'-(2-fluorobenzoyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 92576015
1'-[2-(2-chloro-4-fluorophenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 46962480
5-oxo-N-(1,1,1-trifluoro-3-phenylpropan-2-yl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxamide
CID 154877689
N-(methylcarbamoyl)-2-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetamide
CID 146139547
N-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)methanesulfonamide
CID 46973309

Frequently Asked Questions

What is the IUPAC name of 1'-(3-fluoro-4-pyridinyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one?
The IUPAC name of 1'-(3-fluoro-4-pyridinyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one (CID 167920225) is 1'-(3-fluoro-4-pyridinyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one.
What is the SMILES notation for 1'-(3-fluoro-4-pyridinyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one?
The canonical SMILES for 1'-(3-fluoro-4-pyridinyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one is O=C1NCC2(CCN(c3ccncc3F)CC2)Oc2ccccc21.
What is the InChIKey of 1'-(3-fluoro-4-pyridinyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one?
The InChIKey is AQXKRZMRZWZTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2/c19-14-11-20-8-5-15(14)22-9-6-18(7-10-22)12-21-17(23)13-3-1-2-4-16(13)24-18/h1-5,8,11H,6-7,9-10,12H2,(H,21,23).
What are the key properties of 1'-(3-fluoro-4-pyridinyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one?
1'-(3-fluoro-4-pyridinyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one has a molecular weight of 327.36 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-fluoro-4-pyridinyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one is sourced from PubChem (CID 167920225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).