3-[[6-(difluoromethoxy)-1H-benzimidazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C18H15F2N3O2S — CID 42653197

IUPAC3-[[6-(difluoromethoxy)-1H-benzimidazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1Sc1nc2ccc(OC(F)F)cc2[nH]1
InChIInChI=1S/C18H15F2N3O2S/c19-17(20)25-11-6-7-13-14(9-11)23-18(22-13)26-15-8-5-10-3-1-2-4-12(10)21-16(15)24/h1-4,6-7,9,15,17H,5,8H2,(H,21,24)(H,22,23)
InChIKeyPBQFTNBLNZPTPJ-UHFFFAOYSA-N
MW375.40 g/mol
LogP4.21
Rot. Bonds4

About 3-[[6-(difluoromethoxy)-1H-benzimidazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-[[6-(difluoromethoxy)-1H-benzimidazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 42653197) has the molecular formula C18H15F2N3O2S and a molecular weight of 375.40 g/mol. Its IUPAC name is 3-[[6-(difluoromethoxy)-1H-benzimidazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-[[6-(difluoromethoxy)-1H-benzimidazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID42653197
Molecular FormulaC18H15F2N3O2S
Molecular Weight375.40 g/mol
Exact Mass375.09
IUPAC Name3-[[6-(difluoromethoxy)-1H-benzimidazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1Sc1nc2ccc(OC(F)F)cc2[nH]1
InChIInChI=1S/C18H15F2N3O2S/c19-17(20)25-11-6-7-13-14(9-11)23-18(22-13)26-15-8-5-10-3-1-2-4-12(10)21-16(15)24/h1-4,6-7,9,15,17H,5,8H2,(H,21,24)(H,22,23)
InChIKeyPBQFTNBLNZPTPJ-UHFFFAOYSA-N
XLogP4.21
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(difluoromethoxy)-1H-benzimidazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-[[6-(difluoromethoxy)-1H-benzimidazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 42653197) is 3-[[6-(difluoromethoxy)-1H-benzimidazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-[[6-(difluoromethoxy)-1H-benzimidazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-[[6-(difluoromethoxy)-1H-benzimidazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1Nc2ccccc2CCC1Sc1nc2ccc(OC(F)F)cc2[nH]1.
What is the InChIKey of 3-[[6-(difluoromethoxy)-1H-benzimidazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is PBQFTNBLNZPTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O2S/c19-17(20)25-11-6-7-13-14(9-11)23-18(22-13)26-15-8-5-10-3-1-2-4-12(10)21-16(15)24/h1-4,6-7,9,15,17H,5,8H2,(H,21,24)(H,22,23).
What are the key properties of 3-[[6-(difluoromethoxy)-1H-benzimidazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-[[6-(difluoromethoxy)-1H-benzimidazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 375.40 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(difluoromethoxy)-1H-benzimidazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 42653197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).