5,5-difluoro-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[4,6-dihydro-1,2-benzoxazole-7,2'-cyclohexane]-1'-one

C22H27F2N5O2 — CID 177118238

IUPAC5,5-difluoro-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[4,6-dihydro-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESC[C@H]1CNCCCN1c1nccc(-c2noc3c2CC(F)(F)CC32CCCCC2=O)n1
InChIInChI=1S/C22H27F2N5O2/c1-14-12-25-8-4-10-29(14)20-26-9-6-16(27-20)18-15-11-22(23,24)13-21(19(15)31-28-18)7-3-2-5-17(21)30/h6,9,14,25H,2-5,7-8,10-13H2,1H3/t14-,21?/m0/s1
InChIKeyNQWIGDMDWNDTNN-YXWRBFHGSA-N
MW431.49 g/mol
LogP3.28
Rot. Bonds2

About 5,5-difluoro-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[4,6-dihydro-1,2-benzoxazole-7,2'-cyclohexane]-1'-one

5,5-difluoro-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[4,6-dihydro-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (PubChem CID 177118238) has the molecular formula C22H27F2N5O2 and a molecular weight of 431.49 g/mol. Its IUPAC name is 5,5-difluoro-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[4,6-dihydro-1,2-benzoxazole-7,2'-cyclohexane]-1'-one.

Molecular Properties

Compound Name5,5-difluoro-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[4,6-dihydro-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
PubChem CID177118238
Molecular FormulaC22H27F2N5O2
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Name5,5-difluoro-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[4,6-dihydro-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESC[C@H]1CNCCCN1c1nccc(-c2noc3c2CC(F)(F)CC32CCCCC2=O)n1
InChIInChI=1S/C22H27F2N5O2/c1-14-12-25-8-4-10-29(14)20-26-9-6-16(27-20)18-15-11-22(23,24)13-21(19(15)31-28-18)7-3-2-5-17(21)30/h6,9,14,25H,2-5,7-8,10-13H2,1H3/t14-,21?/m0/s1
InChIKeyNQWIGDMDWNDTNN-YXWRBFHGSA-N
XLogP3.28
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5,5-difluoro-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[4,6-dihydro-1,2-benzoxazole-7,2'-cyclohexane]-1'-one with MolForge

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Related Compounds

4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine
CID 145993761
N-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 2738152
1-[(3R)-3-[[4-[3-phenyl-5-(trifluoromethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone
CID 145992945
4-[5-(azepan-1-ylmethyl)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-cyclohexylpyrimidin-2-amine
CID 10478896
6,7-dihydro-3-(2-fluorophenyl)-5-[3-(4-(2-pyrimidyl)-1-piperazinyl)-propyl]-1,2-benzisoxazol-4(5H)-one
CID 19801313
(1R)-N'-[6-[3-(1,1-difluoroethyl)-1,2-benzoxazol-6-yl]pyrimidin-4-yl]-1-phenylethane-1,2-diamine
CID 67967805
N-cyclohexyl-4-(5-fluoro-1,2-benzoxazol-3-yl)pyrimidin-2-amine
CID 143687453
(7S)-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
CID 172103197
2'-amino-5,5-difluoro-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[4,6-dihydro-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 177118251
[3-(2,4-Difluorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 22581861
5-{[3-(3,4-difluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}-N-ethylpyrimidin-2-amine
CID 56739237
2-[3-(3,4-difluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]pyrimidin-4-amine
CID 56744639

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[4,6-dihydro-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The IUPAC name of 5,5-difluoro-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[4,6-dihydro-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (CID 177118238) is 5,5-difluoro-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[4,6-dihydro-1,2-benzoxazole-7,2'-cyclohexane]-1'-one.
What is the SMILES notation for 5,5-difluoro-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[4,6-dihydro-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The canonical SMILES for 5,5-difluoro-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[4,6-dihydro-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is C[C@H]1CNCCCN1c1nccc(-c2noc3c2CC(F)(F)CC32CCCCC2=O)n1.
What is the InChIKey of 5,5-difluoro-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[4,6-dihydro-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The InChIKey is NQWIGDMDWNDTNN-YXWRBFHGSA-N. The full InChI is InChI=1S/C22H27F2N5O2/c1-14-12-25-8-4-10-29(14)20-26-9-6-16(27-20)18-15-11-22(23,24)13-21(19(15)31-28-18)7-3-2-5-17(21)30/h6,9,14,25H,2-5,7-8,10-13H2,1H3/t14-,21?/m0/s1.
What are the key properties of 5,5-difluoro-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[4,6-dihydro-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
5,5-difluoro-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[4,6-dihydro-1,2-benzoxazole-7,2'-cyclohexane]-1'-one has a molecular weight of 431.49 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[4,6-dihydro-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is sourced from PubChem (CID 177118238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).