(3,3-difluoropyrrolidin-1-yl)-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazol-3-yl]methanone

C19H22F3N3O4 — CID 77272760

IUPAC(3,3-difluoropyrrolidin-1-yl)-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazol-3-yl]methanone
SMILESCC1CN(c2c(CO)cc3c(C(=O)N4CCC(F)(F)C4)noc3c2F)CC(C)O1
InChIInChI=1S/C19H22F3N3O4/c1-10-6-25(7-11(2)28-10)16-12(8-26)5-13-15(23-29-17(13)14(16)20)18(27)24-4-3-19(21,22)9-24/h5,10-11,26H,3-4,6-9H2,1-2H3
InChIKeyLWJPYIGYJUJZSO-UHFFFAOYSA-N
MW413.40 g/mol
LogP2.55
Rot. Bonds3

About (3,3-difluoropyrrolidin-1-yl)-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazol-3-yl]methanone

(3,3-difluoropyrrolidin-1-yl)-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazol-3-yl]methanone (PubChem CID 77272760) has the molecular formula C19H22F3N3O4 and a molecular weight of 413.40 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazol-3-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazol-3-yl]methanone
PubChem CID77272760
Molecular FormulaC19H22F3N3O4
Molecular Weight413.40 g/mol
Exact Mass413.16
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazol-3-yl]methanone
SMILESCC1CN(c2c(CO)cc3c(C(=O)N4CCC(F)(F)C4)noc3c2F)CC(C)O1
InChIInChI=1S/C19H22F3N3O4/c1-10-6-25(7-11(2)28-10)16-12(8-26)5-13-15(23-29-17(13)14(16)20)18(27)24-4-3-19(21,22)9-24/h5,10-11,26H,3-4,6-9H2,1-2H3
InChIKeyLWJPYIGYJUJZSO-UHFFFAOYSA-N
XLogP2.55
TPSA79.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3,3-difluoropyrrolidin-1-yl)-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazol-3-yl]methanone with MolForge

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Related Compounds

1-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carbonyl]azetidine-3-carbonitrile
CID 77272578
3-(4,4-difluoropiperidine-1-carbonyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde
CID 87368803
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
(4'S,6'R,7'R)-13'-(4,4-difluoropiperidine-1-carbonyl)-17'-fluoro-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
CID 67432751
[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(pyridin-4-ylmethylamino)-1,2-benzoxazol-5-yl]methanol
CID 77275764
(4'S,6'R,7'R)-13'-(3,3-difluoroazetidine-1-carbonyl)-17'-fluoro-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
CID 67432930
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
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

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazol-3-yl]methanone?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazol-3-yl]methanone (CID 77272760) is (3,3-difluoropyrrolidin-1-yl)-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazol-3-yl]methanone.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazol-3-yl]methanone?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazol-3-yl]methanone is CC1CN(c2c(CO)cc3c(C(=O)N4CCC(F)(F)C4)noc3c2F)CC(C)O1.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazol-3-yl]methanone?
The InChIKey is LWJPYIGYJUJZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O4/c1-10-6-25(7-11(2)28-10)16-12(8-26)5-13-15(23-29-17(13)14(16)20)18(27)24-4-3-19(21,22)9-24/h5,10-11,26H,3-4,6-9H2,1-2H3.
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazol-3-yl]methanone?
(3,3-difluoropyrrolidin-1-yl)-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazol-3-yl]methanone has a molecular weight of 413.40 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropyrrolidin-1-yl)-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazol-3-yl]methanone is sourced from PubChem (CID 77272760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).