9-(3,3-difluorocyclobutanecarbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C18H23F2N3O3S — CID 131690906

IUPAC9-(3,3-difluorocyclobutanecarbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCc1nc(CN2CC3(CCN(C(=O)C4CC(F)(F)C4)CC3)OCC2=O)cs1
InChIInChI=1S/C18H23F2N3O3S/c1-12-21-14(10-27-12)8-23-11-17(26-9-15(23)24)2-4-22(5-3-17)16(25)13-6-18(19,20)7-13/h10,13H,2-9,11H2,1H3
InChIKeyNGCWOVWXVQDTQJ-UHFFFAOYSA-N
MW399.46 g/mol
LogP2.22
Rot. Bonds3

About 9-(3,3-difluorocyclobutanecarbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-(3,3-difluorocyclobutanecarbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 131690906) has the molecular formula C18H23F2N3O3S and a molecular weight of 399.46 g/mol. Its IUPAC name is 9-(3,3-difluorocyclobutanecarbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(3,3-difluorocyclobutanecarbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID131690906
Molecular FormulaC18H23F2N3O3S
Molecular Weight399.46 g/mol
Exact Mass399.14
IUPAC Name9-(3,3-difluorocyclobutanecarbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCc1nc(CN2CC3(CCN(C(=O)C4CC(F)(F)C4)CC3)OCC2=O)cs1
InChIInChI=1S/C18H23F2N3O3S/c1-12-21-14(10-27-12)8-23-11-17(26-9-15(23)24)2-4-22(5-3-17)16(25)13-6-18(19,20)7-13/h10,13H,2-9,11H2,1H3
InChIKeyNGCWOVWXVQDTQJ-UHFFFAOYSA-N
XLogP2.22
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(3,3-difluorocyclobutanecarbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 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) is 9-(3,3-difluorocyclobutanecarbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(3,3-difluorocyclobutanecarbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(3,3-difluorocyclobutanecarbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is Cc1nc(CN2CC3(CCN(C(=O)C4CC(F)(F)C4)CC3)OCC2=O)cs1.
What is the InChIKey of 9-(3,3-difluorocyclobutanecarbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is NGCWOVWXVQDTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O3S/c1-12-21-14(10-27-12)8-23-11-17(26-9-15(23)24)2-4-22(5-3-17)16(25)13-6-18(19,20)7-13/h10,13H,2-9,11H2,1H3.
What are the key properties of 9-(3,3-difluorocyclobutanecarbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-(3,3-difluorocyclobutanecarbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 399.46 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,3-difluorocyclobutanecarbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 131690906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).