[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-fluorocyclobutyl)methanone

C18H26FN3O2S — CID 131685001

IUPAC[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-fluorocyclobutyl)methanone
SMILESCc1nc(CN2CCO[C@@H]3CN(C(=O)C4(F)CCC4)CC[C@@H]3C2)cs1
InChIInChI=1S/C18H26FN3O2S/c1-13-20-15(12-25-13)10-21-7-8-24-16-11-22(6-3-14(16)9-21)17(23)18(19)4-2-5-18/h12,14,16H,2-11H2,1H3/t14-,16-/m1/s1
InChIKeyPRPBYFSXIQBTLC-GDBMZVCRSA-N
MW367.49 g/mol
LogP2.39
Rot. Bonds3

About [(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-fluorocyclobutyl)methanone

[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-fluorocyclobutyl)methanone (PubChem CID 131685001) has the molecular formula C18H26FN3O2S and a molecular weight of 367.49 g/mol. Its IUPAC name is [(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-fluorocyclobutyl)methanone.

Molecular Properties

Compound Name[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-fluorocyclobutyl)methanone
PubChem CID131685001
Molecular FormulaC18H26FN3O2S
Molecular Weight367.49 g/mol
Exact Mass367.17
IUPAC Name[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-fluorocyclobutyl)methanone
SMILESCc1nc(CN2CCO[C@@H]3CN(C(=O)C4(F)CCC4)CC[C@@H]3C2)cs1
InChIInChI=1S/C18H26FN3O2S/c1-13-20-15(12-25-13)10-21-7-8-24-16-11-22(6-3-14(16)9-21)17(23)18(19)4-2-5-18/h12,14,16H,2-11H2,1H3/t14-,16-/m1/s1
InChIKeyPRPBYFSXIQBTLC-GDBMZVCRSA-N
XLogP2.39
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-fluorocyclobutyl)methanone with MolForge

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Related Compounds

[4-[(2-Ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
CID 53600155
1-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-(dimethylamino)ethanone
CID 97403399
1-[(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopropylethanone
CID 97420372
1-[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-cyclopropylethanone
CID 97511446
N-({2-[1-(2-ethoxyacetyl)-4-piperidyl]-1,3-thiazol-4-yl}methyl)-1-cyclobutanecarboxamide
CID 71819814
(1-Fluorocyclobutyl)-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone
CID 131685226
[(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone
CID 131685932
[(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,3-difluorocyclobutyl)methanone
CID 131686994
(1-Fluorocyclopropyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 131688967
(3,3-Difluorocyclobutyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 131689307
9-(3,3-Difluorocyclobutanecarbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 131690906
9-(3-Fluoropropanoyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 131690956

Frequently Asked Questions

What is the IUPAC name of [(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-fluorocyclobutyl)methanone?
The IUPAC name of [(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-fluorocyclobutyl)methanone (CID 131685001) is [(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-fluorocyclobutyl)methanone.
What is the SMILES notation for [(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-fluorocyclobutyl)methanone?
The canonical SMILES for [(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-fluorocyclobutyl)methanone is Cc1nc(CN2CCO[C@@H]3CN(C(=O)C4(F)CCC4)CC[C@@H]3C2)cs1.
What is the InChIKey of [(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-fluorocyclobutyl)methanone?
The InChIKey is PRPBYFSXIQBTLC-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H26FN3O2S/c1-13-20-15(12-25-13)10-21-7-8-24-16-11-22(6-3-14(16)9-21)17(23)18(19)4-2-5-18/h12,14,16H,2-11H2,1H3/t14-,16-/m1/s1.
What are the key properties of [(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-fluorocyclobutyl)methanone?
[(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-fluorocyclobutyl)methanone has a molecular weight of 367.49 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1-fluorocyclobutyl)methanone is sourced from PubChem (CID 131685001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).