2-[[2-(difluoromethylsulfanyl)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C16H22F2N2S — CID 49234490

IUPAC2-[[2-(difluoromethylsulfanyl)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESFC(F)Sc1ccccc1CN1CCCN2CCCC2C1
InChIInChI=1S/C16H22F2N2S/c17-16(18)21-15-7-2-1-5-13(15)11-19-8-4-10-20-9-3-6-14(20)12-19/h1-2,5,7,14,16H,3-4,6,8-12H2
InChIKeyWIDWDKBBZYOUKT-UHFFFAOYSA-N
MW312.43 g/mol
LogP3.67
Rot. Bonds4

About 2-[[2-(difluoromethylsulfanyl)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

2-[[2-(difluoromethylsulfanyl)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 49234490) has the molecular formula C16H22F2N2S and a molecular weight of 312.43 g/mol. Its IUPAC name is 2-[[2-(difluoromethylsulfanyl)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-[[2-(difluoromethylsulfanyl)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID49234490
Molecular FormulaC16H22F2N2S
Molecular Weight312.43 g/mol
Exact Mass312.15
IUPAC Name2-[[2-(difluoromethylsulfanyl)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESFC(F)Sc1ccccc1CN1CCCN2CCCC2C1
InChIInChI=1S/C16H22F2N2S/c17-16(18)21-15-7-2-1-5-13(15)11-19-8-4-10-20-9-3-6-14(20)12-19/h1-2,5,7,14,16H,3-4,6,8-12H2
InChIKeyWIDWDKBBZYOUKT-UHFFFAOYSA-N
XLogP3.67
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-fluorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49234263
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)phenol
CID 82980243
(9aS)-2-[(2-chlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124738363
(9aS)-2-(naphthalen-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 95053254
2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzoic acid
CID 56703546
4-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]morpholine
CID 172905616
(9aS)-2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124839827
1-[[2-(5-methylfuran-2-yl)phenyl]methyl]-3-pyrrolidin-1-ylpiperidine
CID 45223069
2-[2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenoxy]acetic acid
CID 56718402
(9aS)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124839933
2-[(5-bromo-2-fluorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49234241
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)pyridine-2-carboxylic acid
CID 63151802

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethylsulfanyl)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-[[2-(difluoromethylsulfanyl)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 49234490) is 2-[[2-(difluoromethylsulfanyl)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-[[2-(difluoromethylsulfanyl)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-[[2-(difluoromethylsulfanyl)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is FC(F)Sc1ccccc1CN1CCCN2CCCC2C1.
What is the InChIKey of 2-[[2-(difluoromethylsulfanyl)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is WIDWDKBBZYOUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2S/c17-16(18)21-15-7-2-1-5-13(15)11-19-8-4-10-20-9-3-6-14(20)12-19/h1-2,5,7,14,16H,3-4,6,8-12H2.
What are the key properties of 2-[[2-(difluoromethylsulfanyl)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-[[2-(difluoromethylsulfanyl)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 312.43 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethylsulfanyl)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 49234490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).