2-(2-fluorophenyl)-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C22H20FN3OS — CID 45167043

IUPAC2-(2-fluorophenyl)-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1nc2sccn2c1CN1Cc2ccccc2OC(c2ccccc2F)C1
InChIInChI=1S/C22H20FN3OS/c1-15-19(26-10-11-28-22(26)24-15)13-25-12-16-6-2-5-9-20(16)27-21(14-25)17-7-3-4-8-18(17)23/h2-11,21H,12-14H2,1H3
InChIKeyVHAKJHWVYFRGCE-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.98
Rot. Bonds3

About 2-(2-fluorophenyl)-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

2-(2-fluorophenyl)-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 45167043) has the molecular formula C22H20FN3OS and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name2-(2-fluorophenyl)-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID45167043
Molecular FormulaC22H20FN3OS
Molecular Weight393.49 g/mol
Exact Mass393.13
IUPAC Name2-(2-fluorophenyl)-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1nc2sccn2c1CN1Cc2ccccc2OC(c2ccccc2F)C1
InChIInChI=1S/C22H20FN3OS/c1-15-19(26-10-11-28-22(26)24-15)13-25-12-16-6-2-5-9-20(16)27-21(14-25)17-7-3-4-8-18(17)23/h2-11,21H,12-14H2,1H3
InChIKeyVHAKJHWVYFRGCE-UHFFFAOYSA-N
XLogP4.98
TPSA29.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 2-(2-fluorophenyl)-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 45167043) is 2-(2-fluorophenyl)-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 2-(2-fluorophenyl)-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 2-(2-fluorophenyl)-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is Cc1nc2sccn2c1CN1Cc2ccccc2OC(c2ccccc2F)C1.
What is the InChIKey of 2-(2-fluorophenyl)-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is VHAKJHWVYFRGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3OS/c1-15-19(26-10-11-28-22(26)24-15)13-25-12-16-6-2-5-9-20(16)27-21(14-25)17-7-3-4-8-18(17)23/h2-11,21H,12-14H2,1H3.
What are the key properties of 2-(2-fluorophenyl)-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
2-(2-fluorophenyl)-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 393.49 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 45167043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).