4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine

C21H22F2N2O3 — CID 58495079

IUPAC4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
SMILESCc1c2c(cc3c1N(Cc1ccc4c(c1)OC(F)(F)O4)CCO3)CCNCC2
InChIInChI=1S/C21H22F2N2O3/c1-13-16-5-7-24-6-4-15(16)11-19-20(13)25(8-9-26-19)12-14-2-3-17-18(10-14)28-21(22,23)27-17/h2-3,10-11,24H,4-9,12H2,1H3
InChIKeyFFVKHCVKXAITKQ-UHFFFAOYSA-N
MW388.41 g/mol
LogP3.40
Rot. Bonds2

About 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine

4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine (PubChem CID 58495079) has the molecular formula C21H22F2N2O3 and a molecular weight of 388.41 g/mol. Its IUPAC name is 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine.

Molecular Properties

Compound Name4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
PubChem CID58495079
Molecular FormulaC21H22F2N2O3
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC Name4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
SMILESCc1c2c(cc3c1N(Cc1ccc4c(c1)OC(F)(F)O4)CCO3)CCNCC2
InChIInChI=1S/C21H22F2N2O3/c1-13-16-5-7-24-6-4-15(16)11-19-20(13)25(8-9-26-19)12-14-2-3-17-18(10-14)28-21(22,23)27-17/h2-3,10-11,24H,4-9,12H2,1H3
InChIKeyFFVKHCVKXAITKQ-UHFFFAOYSA-N
XLogP3.40
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The IUPAC name of 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine (CID 58495079) is 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine.
What is the SMILES notation for 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The canonical SMILES for 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is Cc1c2c(cc3c1N(Cc1ccc4c(c1)OC(F)(F)O4)CCO3)CCNCC2.
What is the InChIKey of 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The InChIKey is FFVKHCVKXAITKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O3/c1-13-16-5-7-24-6-4-15(16)11-19-20(13)25(8-9-26-19)12-14-2-3-17-18(10-14)28-21(22,23)27-17/h2-3,10-11,24H,4-9,12H2,1H3.
What are the key properties of 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine has a molecular weight of 388.41 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is sourced from PubChem (CID 58495079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).