trans-(1S,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropane-1-carboxamide

C14H17NO3 — CID 30795803

IUPACtrans-(1S,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropane-1-carboxamide
SMILESC[C@H]1C[C@@H]1C(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H17NO3/c1-9-7-11(9)14(16)15-10-3-4-12-13(8-10)18-6-2-5-17-12/h3-4,8-9,11H,2,5-7H2,1H3,(H,15,16)/t9-,11-/m0/s1
InChIKeyDRXKPGOFEWGNPE-ONGXEEELSA-N
MW247.29 g/mol
LogP2.44
Rot. Bonds2

About trans-(1S,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropane-1-carboxamide

trans-(1S,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropane-1-carboxamide (PubChem CID 30795803) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is trans-(1S,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropane-1-carboxamide
PubChem CID30795803
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nametrans-(1S,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropane-1-carboxamide
SMILESC[C@H]1C[C@@H]1C(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H17NO3/c1-9-7-11(9)14(16)15-10-3-4-12-13(8-10)18-6-2-5-17-12/h3-4,8-9,11H,2,5-7H2,1H3,(H,15,16)/t9-,11-/m0/s1
InChIKeyDRXKPGOFEWGNPE-ONGXEEELSA-N
XLogP2.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze trans-(1S,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropane-1-carboxamide with MolForge

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Related Compounds

N-(2,3-dihydro-1-benzofuran-5-yl)-2-methylcyclopropane-1-carboxamide
CID 42951853
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpiperidine-4-carboxamide
CID 106738548
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3,5-dimethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109141800
1-N-(3-acetamidophenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,2-dicarboxamide
CID 109143830
2-N-(4-acetylphenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,2-dicarboxamide
CID 109143802
(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxolane-2-carboxamide
CID 9451672
cis-(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexane-1-carboxylate
CID 6926407
1-N-(3-chloro-4-methylphenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,2-dicarboxamide
CID 109143173
N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarboxamide
CID 730787
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxypyrrolidine-2-carboxamide
CID 61213291
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide
CID 18072726
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-(4-methylcyclohexyl)amino]acetamide
CID 51199817

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropane-1-carboxamide (CID 30795803) is trans-(1S,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropane-1-carboxamide is C[C@H]1C[C@@H]1C(=O)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of trans-(1S,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropane-1-carboxamide?
The InChIKey is DRXKPGOFEWGNPE-ONGXEEELSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9-7-11(9)14(16)15-10-3-4-12-13(8-10)18-6-2-5-17-12/h3-4,8-9,11H,2,5-7H2,1H3,(H,15,16)/t9-,11-/m0/s1.
What are the key properties of trans-(1S,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropane-1-carboxamide has a molecular weight of 247.29 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 30795803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).