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

C20H21F2NO3 — CID 7671670

IUPACN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2,4-difluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(F)cc1F)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H21F2NO3/c1-12(2)19(23-20(24)15-6-5-14(21)11-16(15)22)13-4-7-17-18(10-13)26-9-3-8-25-17/h4-7,10-12,19H,3,8-9H2,1-2H3,(H,23,24)/t19-/m0/s1
InChIKeyRJIFFIKOXKERBN-IBGZPJMESA-N
MW361.39 g/mol
LogP4.25
Rot. Bonds4

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

N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2,4-difluorobenzamide (PubChem CID 7671670) has the molecular formula C20H21F2NO3 and a molecular weight of 361.39 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2,4-difluorobenzamide
PubChem CID7671670
Molecular FormulaC20H21F2NO3
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC NameN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2,4-difluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(F)cc1F)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H21F2NO3/c1-12(2)19(23-20(24)15-6-5-14(21)11-16(15)22)13-4-7-17-18(10-13)26-9-3-8-25-17/h4-7,10-12,19H,3,8-9H2,1-2H3,(H,23,24)/t19-/m0/s1
InChIKeyRJIFFIKOXKERBN-IBGZPJMESA-N
XLogP4.25
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2,4-difluorobenzamide with MolForge

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Related Compounds

[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 9200289
2,5-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 16563714
1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(4-fluorophenyl)urea
CID 40927715
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3,5-difluorobenzamide
CID 9193516
2,3-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 16563713
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-7-fluoro-2-methylquinoline-3-carboxamide
CID 18126967
(E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide
CID 7694591
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenoxy)propanamide
CID 43022125
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 8886341
(2R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenoxy)propanamide
CID 30804445
2-(2,5-difluorophenyl)sulfanyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 8871200
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide
CID 4653721

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2,4-difluorobenzamide?
The IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2,4-difluorobenzamide (CID 7671670) is N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2,4-difluorobenzamide is CC(C)[C@H](NC(=O)c1ccc(F)cc1F)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2,4-difluorobenzamide?
The InChIKey is RJIFFIKOXKERBN-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21F2NO3/c1-12(2)19(23-20(24)15-6-5-14(21)11-16(15)22)13-4-7-17-18(10-13)26-9-3-8-25-17/h4-7,10-12,19H,3,8-9H2,1-2H3,(H,23,24)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2,4-difluorobenzamide?
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2,4-difluorobenzamide has a molecular weight of 361.39 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2,4-difluorobenzamide is sourced from PubChem (CID 7671670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).