N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide

C20H20F2N2O4 — CID 18116816

IUPACN-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)CCOc2ccccc21)NCCc1ccc(OC(F)F)cc1
InChIInChI=1S/C20H20F2N2O4/c21-20(22)28-15-7-5-14(6-8-15)9-11-23-18(25)13-24-16-3-1-2-4-17(16)27-12-10-19(24)26/h1-8,20H,9-13H2,(H,23,25)
InChIKeyCNWAWSYWVNRCIK-UHFFFAOYSA-N
MW390.39 g/mol
LogP2.76
Rot. Bonds7

About N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide

N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide (PubChem CID 18116816) has the molecular formula C20H20F2N2O4 and a molecular weight of 390.39 g/mol. Its IUPAC name is N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
PubChem CID18116816
Molecular FormulaC20H20F2N2O4
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC NameN-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)CCOc2ccccc21)NCCc1ccc(OC(F)F)cc1
InChIInChI=1S/C20H20F2N2O4/c21-20(22)28-15-7-5-14(6-8-15)9-11-23-18(25)13-24-16-3-1-2-4-17(16)27-12-10-19(24)26/h1-8,20H,9-13H2,(H,23,25)
InChIKeyCNWAWSYWVNRCIK-UHFFFAOYSA-N
XLogP2.76
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(difluoromethoxy)phenyl]methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 18143927
N-[(4-methoxyphenyl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 8006590
2-[4-[2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]ethyl]phenoxy]acetic acid
CID 119255406
2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-propan-2-ylacetamide
CID 18107960
2-(4-methoxyphenyl)ethyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630562
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 9342048
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide
CID 39466294
2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]-2-phenylacetamide
CID 71900075
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630378
N-[(5-bromothiophen-2-yl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 32777011
N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9162371
N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 25491350

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
The IUPAC name of N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide (CID 18116816) is N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide.
What is the SMILES notation for N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
The canonical SMILES for N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide is O=C(CN1C(=O)CCOc2ccccc21)NCCc1ccc(OC(F)F)cc1.
What is the InChIKey of N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
The InChIKey is CNWAWSYWVNRCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O4/c21-20(22)28-15-7-5-14(6-8-15)9-11-23-18(25)13-24-16-3-1-2-4-17(16)27-12-10-19(24)26/h1-8,20H,9-13H2,(H,23,25).
What are the key properties of N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide has a molecular weight of 390.39 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide is sourced from PubChem (CID 18116816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).