2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(1S)-1-(2,5-difluorophenyl)ethyl]-N-methylacetamide

C20H20ClF2NO3 — CID 94045896

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(1S)-1-(2,5-difluorophenyl)ethyl]-N-methylacetamide
SMILESC[C@@H](c1cc(F)ccc1F)N(C)C(=O)Cc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C20H20ClF2NO3/c1-12(15-11-14(22)4-5-17(15)23)24(2)19(25)10-13-8-16(21)20-18(9-13)26-6-3-7-27-20/h4-5,8-9,11-12H,3,6-7,10H2,1-2H3/t12-/m0/s1
InChIKeyTXQDELCVFOGXQW-LBPRGKRZSA-N
MW395.83 g/mol
LogP4.54
Rot. Bonds4

About 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(1S)-1-(2,5-difluorophenyl)ethyl]-N-methylacetamide

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(1S)-1-(2,5-difluorophenyl)ethyl]-N-methylacetamide (PubChem CID 94045896) has the molecular formula C20H20ClF2NO3 and a molecular weight of 395.83 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(1S)-1-(2,5-difluorophenyl)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(1S)-1-(2,5-difluorophenyl)ethyl]-N-methylacetamide
PubChem CID94045896
Molecular FormulaC20H20ClF2NO3
Molecular Weight395.83 g/mol
Exact Mass395.11
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(1S)-1-(2,5-difluorophenyl)ethyl]-N-methylacetamide
SMILESC[C@@H](c1cc(F)ccc1F)N(C)C(=O)Cc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C20H20ClF2NO3/c1-12(15-11-14(22)4-5-17(15)23)24(2)19(25)10-13-8-16(21)20-18(9-13)26-6-3-7-27-20/h4-5,8-9,11-12H,3,6-7,10H2,1-2H3/t12-/m0/s1
InChIKeyTXQDELCVFOGXQW-LBPRGKRZSA-N
XLogP4.54
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.83
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(1S)-1-(2,5-difluorophenyl)ethyl]-N-methylacetamide?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(1S)-1-(2,5-difluorophenyl)ethyl]-N-methylacetamide (CID 94045896) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(1S)-1-(2,5-difluorophenyl)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(1S)-1-(2,5-difluorophenyl)ethyl]-N-methylacetamide?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(1S)-1-(2,5-difluorophenyl)ethyl]-N-methylacetamide is C[C@@H](c1cc(F)ccc1F)N(C)C(=O)Cc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(1S)-1-(2,5-difluorophenyl)ethyl]-N-methylacetamide?
The InChIKey is TXQDELCVFOGXQW-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20ClF2NO3/c1-12(15-11-14(22)4-5-17(15)23)24(2)19(25)10-13-8-16(21)20-18(9-13)26-6-3-7-27-20/h4-5,8-9,11-12H,3,6-7,10H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(1S)-1-(2,5-difluorophenyl)ethyl]-N-methylacetamide?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(1S)-1-(2,5-difluorophenyl)ethyl]-N-methylacetamide has a molecular weight of 395.83 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(1S)-1-(2,5-difluorophenyl)ethyl]-N-methylacetamide is sourced from PubChem (CID 94045896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).