1-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carbonyl]azetidine-3-carbonitrile

C19H21FN4O4 — CID 77272578

IUPAC1-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carbonyl]azetidine-3-carbonitrile
SMILESCC1CN(c2c(CO)cc3c(C(=O)N4CC(C#N)C4)noc3c2F)CC(C)O1
InChIInChI=1S/C19H21FN4O4/c1-10-5-23(6-11(2)27-10)17-13(9-25)3-14-16(22-28-18(14)15(17)20)19(26)24-7-12(4-21)8-24/h3,10-12,25H,5-9H2,1-2H3
InChIKeyGVHSQMKKZATLIF-UHFFFAOYSA-N
MW388.40 g/mol
LogP1.67
Rot. Bonds3

About 1-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carbonyl]azetidine-3-carbonitrile

1-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carbonyl]azetidine-3-carbonitrile (PubChem CID 77272578) has the molecular formula C19H21FN4O4 and a molecular weight of 388.40 g/mol. Its IUPAC name is 1-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carbonyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carbonyl]azetidine-3-carbonitrile
PubChem CID77272578
Molecular FormulaC19H21FN4O4
Molecular Weight388.40 g/mol
Exact Mass388.15
IUPAC Name1-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carbonyl]azetidine-3-carbonitrile
SMILESCC1CN(c2c(CO)cc3c(C(=O)N4CC(C#N)C4)noc3c2F)CC(C)O1
InChIInChI=1S/C19H21FN4O4/c1-10-5-23(6-11(2)27-10)17-13(9-25)3-14-16(22-28-18(14)15(17)20)19(26)24-7-12(4-21)8-24/h3,10-12,25H,5-9H2,1-2H3
InChIKeyGVHSQMKKZATLIF-UHFFFAOYSA-N
XLogP1.67
TPSA102.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3,3-difluoropyrrolidin-1-yl)-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazol-3-yl]methanone
CID 77272760
6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N,N-dimethyl-1,2-benzoxazole-3-carboxamide
CID 67358081
6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-ethyl-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide
CID 67359591
[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-pyrimidin-2-yl-1,2-benzoxazol-5-yl]methanol
CID 67358403
[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(1-methylimidazol-4-yl)-1,2-benzoxazol-5-yl]methanol
CID 77272708
[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1,3-thiazol-5-yl)-1,2-benzoxazol-5-yl]methanol
CID 67358745
3-(4,4-difluoropiperidine-1-carbonyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde
CID 87368803
[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(pyridin-4-ylmethylamino)-1,2-benzoxazol-5-yl]methanol
CID 77275764
N-tert-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-3-carboxamide
CID 67358090
ethane;1-[(6S,7S)-17-fluoro-6-methyl-2',4',6'-trioxospiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-13-carbonyl]azetidine-3-carbonitrile
CID 160882824
3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-(hydroxymethyl)phenyl]propanoic acid
CID 91527245
5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-N-propan-2-yl-1,2-benzoxazole-3-carboxamide
CID 77291293

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carbonyl]azetidine-3-carbonitrile?
The IUPAC name of 1-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carbonyl]azetidine-3-carbonitrile (CID 77272578) is 1-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carbonyl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carbonyl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carbonyl]azetidine-3-carbonitrile is CC1CN(c2c(CO)cc3c(C(=O)N4CC(C#N)C4)noc3c2F)CC(C)O1.
What is the InChIKey of 1-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carbonyl]azetidine-3-carbonitrile?
The InChIKey is GVHSQMKKZATLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O4/c1-10-5-23(6-11(2)27-10)17-13(9-25)3-14-16(22-28-18(14)15(17)20)19(26)24-7-12(4-21)8-24/h3,10-12,25H,5-9H2,1-2H3.
What are the key properties of 1-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carbonyl]azetidine-3-carbonitrile?
1-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carbonyl]azetidine-3-carbonitrile has a molecular weight of 388.40 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carbonyl]azetidine-3-carbonitrile is sourced from PubChem (CID 77272578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).