(3,3-difluoroazetidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone

C18H14F2N4O2S — CID 58204103

IUPAC(3,3-difluoroazetidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone
SMILESO=C(c1nc2c(s1)CCOc1cc(-c3cn[nH]c3)ccc1-2)N1CC(F)(F)C1
InChIInChI=1S/C18H14F2N4O2S/c19-18(20)8-24(9-18)17(25)16-23-15-12-2-1-10(11-6-21-22-7-11)5-13(12)26-4-3-14(15)27-16/h1-2,5-7H,3-4,8-9H2,(H,21,22)
InChIKeyKXMSMUNDMMPWGG-UHFFFAOYSA-N
MW388.40 g/mol
LogP3.23
Rot. Bonds2

About (3,3-difluoroazetidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone

(3,3-difluoroazetidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone (PubChem CID 58204103) has the molecular formula C18H14F2N4O2S and a molecular weight of 388.40 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone
PubChem CID58204103
Molecular FormulaC18H14F2N4O2S
Molecular Weight388.40 g/mol
Exact Mass388.08
IUPAC Name(3,3-difluoroazetidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone
SMILESO=C(c1nc2c(s1)CCOc1cc(-c3cn[nH]c3)ccc1-2)N1CC(F)(F)C1
InChIInChI=1S/C18H14F2N4O2S/c19-18(20)8-24(9-18)17(25)16-23-15-12-2-1-10(11-6-21-22-7-11)5-13(12)26-4-3-14(15)27-16/h1-2,5-7H,3-4,8-9H2,(H,21,22)
InChIKeyKXMSMUNDMMPWGG-UHFFFAOYSA-N
XLogP3.23
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone (CID 58204103) is (3,3-difluoroazetidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone is O=C(c1nc2c(s1)CCOc1cc(-c3cn[nH]c3)ccc1-2)N1CC(F)(F)C1.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone?
The InChIKey is KXMSMUNDMMPWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O2S/c19-18(20)8-24(9-18)17(25)16-23-15-12-2-1-10(11-6-21-22-7-11)5-13(12)26-4-3-14(15)27-16/h1-2,5-7H,3-4,8-9H2,(H,21,22).
What are the key properties of (3,3-difluoroazetidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone?
(3,3-difluoroazetidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone has a molecular weight of 388.40 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone is sourced from PubChem (CID 58204103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).