(2R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenoxy)propanamide

C22H26FNO4 — CID 30804445

IUPAC(2R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenoxy)propanamide
SMILESCC(C)[C@H](NC(=O)[C@@H](C)Oc1ccc(F)cc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H26FNO4/c1-14(2)21(16-5-10-19-20(13-16)27-12-4-11-26-19)24-22(25)15(3)28-18-8-6-17(23)7-9-18/h5-10,13-15,21H,4,11-12H2,1-3H3,(H,24,25)/t15-,21+/m1/s1
InChIKeyUBQRFMPKWYXAJT-VFNWGFHPSA-N
MW387.45 g/mol
LogP4.27
Rot. Bonds6

About (2R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenoxy)propanamide

(2R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenoxy)propanamide (PubChem CID 30804445) has the molecular formula C22H26FNO4 and a molecular weight of 387.45 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenoxy)propanamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenoxy)propanamide
PubChem CID30804445
Molecular FormulaC22H26FNO4
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name(2R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenoxy)propanamide
SMILESCC(C)[C@H](NC(=O)[C@@H](C)Oc1ccc(F)cc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H26FNO4/c1-14(2)21(16-5-10-19-20(13-16)27-12-4-11-26-19)24-22(25)15(3)28-18-8-6-17(23)7-9-18/h5-10,13-15,21H,4,11-12H2,1-3H3,(H,24,25)/t15-,21+/m1/s1
InChIKeyUBQRFMPKWYXAJT-VFNWGFHPSA-N
XLogP4.27
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenoxy)propanamide
CID 43022125
(2R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-fluorophenoxy)propanamide
CID 94070197
1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(4-fluorophenyl)urea
CID 40927715
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2,4-difluorobenzamide
CID 7671670
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 8886341
(E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide
CID 7694591
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenoxy)propanamide
CID 7894309
[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 9198974
(2S)-2-(4-chlorophenoxy)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
CID 27840014
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]urea
CID 41439599
[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 9200289
(2R)-2-(4-fluorophenoxy)-N-propan-2-ylpropanamide
CID 94335659

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenoxy)propanamide?
The IUPAC name of (2R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenoxy)propanamide (CID 30804445) is (2R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenoxy)propanamide.
What is the SMILES notation for (2R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenoxy)propanamide?
The canonical SMILES for (2R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenoxy)propanamide is CC(C)[C@H](NC(=O)[C@@H](C)Oc1ccc(F)cc1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of (2R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenoxy)propanamide?
The InChIKey is UBQRFMPKWYXAJT-VFNWGFHPSA-N. The full InChI is InChI=1S/C22H26FNO4/c1-14(2)21(16-5-10-19-20(13-16)27-12-4-11-26-19)24-22(25)15(3)28-18-8-6-17(23)7-9-18/h5-10,13-15,21H,4,11-12H2,1-3H3,(H,24,25)/t15-,21+/m1/s1.
What are the key properties of (2R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenoxy)propanamide?
(2R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenoxy)propanamide has a molecular weight of 387.45 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenoxy)propanamide is sourced from PubChem (CID 30804445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).