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

C23H33N3O3 — CID 92586805

IUPAC(2S)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3,5-dimethylpyrazol-1-yl)pentanamide
SMILESCCC[C@@H](C(=O)N[C@H](c1ccc2c(c1)OCCCO2)C(C)C)n1nc(C)cc1C
InChIInChI=1S/C23H33N3O3/c1-6-8-19(26-17(5)13-16(4)25-26)23(27)24-22(15(2)3)18-9-10-20-21(14-18)29-12-7-11-28-20/h9-10,13-15,19,22H,6-8,11-12H2,1-5H3,(H,24,27)/t19-,22-/m0/s1
InChIKeyCGGWJERSSNTFQI-UGKGYDQZSA-N
MW399.54 g/mol
LogP4.52
Rot. Bonds7

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

(2S)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3,5-dimethylpyrazol-1-yl)pentanamide (PubChem CID 92586805) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3,5-dimethylpyrazol-1-yl)pentanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3,5-dimethylpyrazol-1-yl)pentanamide
PubChem CID92586805
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name(2S)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3,5-dimethylpyrazol-1-yl)pentanamide
SMILESCCC[C@@H](C(=O)N[C@H](c1ccc2c(c1)OCCCO2)C(C)C)n1nc(C)cc1C
InChIInChI=1S/C23H33N3O3/c1-6-8-19(26-17(5)13-16(4)25-26)23(27)24-22(15(2)3)18-9-10-20-21(14-18)29-12-7-11-28-20/h9-10,13-15,19,22H,6-8,11-12H2,1-5H3,(H,24,27)/t19-,22-/m0/s1
InChIKeyCGGWJERSSNTFQI-UGKGYDQZSA-N
XLogP4.52
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-methyl-3-(2-methylimidazol-1-yl)propanamide
CID 46958350
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-5-methyl-1-propylpyrazole-4-carboxamide
CID 51595031
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoate
CID 62394868
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-6-methylpyridine-3-carboxamide
CID 51931428
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 8886341
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-phenylsulfanylacetamide
CID 9007504
ethyl 4-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 8545853
ethyl 4-[2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 8545873
N-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide
CID 94183507
N-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide
CID 53499267
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 8681460
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(2R,6R)-2,4,6-trimethylpiperazin-1-yl]acetamide
CID 124739216

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3,5-dimethylpyrazol-1-yl)pentanamide?
The IUPAC name of (2S)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3,5-dimethylpyrazol-1-yl)pentanamide (CID 92586805) is (2S)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3,5-dimethylpyrazol-1-yl)pentanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3,5-dimethylpyrazol-1-yl)pentanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3,5-dimethylpyrazol-1-yl)pentanamide is CCC[C@@H](C(=O)N[C@H](c1ccc2c(c1)OCCCO2)C(C)C)n1nc(C)cc1C.
What is the InChIKey of (2S)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3,5-dimethylpyrazol-1-yl)pentanamide?
The InChIKey is CGGWJERSSNTFQI-UGKGYDQZSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-6-8-19(26-17(5)13-16(4)25-26)23(27)24-22(15(2)3)18-9-10-20-21(14-18)29-12-7-11-28-20/h9-10,13-15,19,22H,6-8,11-12H2,1-5H3,(H,24,27)/t19-,22-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3,5-dimethylpyrazol-1-yl)pentanamide?
(2S)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3,5-dimethylpyrazol-1-yl)pentanamide has a molecular weight of 399.54 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3,5-dimethylpyrazol-1-yl)pentanamide is sourced from PubChem (CID 92586805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).