(4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-morpholin-4-ylpentanamide

C19H28N2O4 — CID 124753245

IUPAC(4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-morpholin-4-ylpentanamide
SMILESC[C@@H](CCC(=O)NCc1ccc2c(c1)OCCCO2)N1CCOCC1
InChIInChI=1S/C19H28N2O4/c1-15(21-7-11-23-12-8-21)3-6-19(22)20-14-16-4-5-17-18(13-16)25-10-2-9-24-17/h4-5,13,15H,2-3,6-12,14H2,1H3,(H,20,22)/t15-/m0/s1
InChIKeyLQBXSUNURBNCHS-HNNXBMFYSA-N
MW348.44 g/mol
LogP1.97
Rot. Bonds6

About (4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-morpholin-4-ylpentanamide

(4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-morpholin-4-ylpentanamide (PubChem CID 124753245) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is (4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-morpholin-4-ylpentanamide.

Molecular Properties

Compound Name(4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-morpholin-4-ylpentanamide
PubChem CID124753245
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name(4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-morpholin-4-ylpentanamide
SMILESC[C@@H](CCC(=O)NCc1ccc2c(c1)OCCCO2)N1CCOCC1
InChIInChI=1S/C19H28N2O4/c1-15(21-7-11-23-12-8-21)3-6-19(22)20-14-16-4-5-17-18(13-16)25-10-2-9-24-17/h4-5,13,15H,2-3,6-12,14H2,1H3,(H,20,22)/t15-/m0/s1
InChIKeyLQBXSUNURBNCHS-HNNXBMFYSA-N
XLogP1.97
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-morpholin-4-ylpentanamide with MolForge

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Related Compounds

3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)butanamide
CID 115154170
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)propanamide;hydrochloride
CID 119307654
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-hydroxyacetamide
CID 115139805
(4R)-4-morpholin-4-yl-N-[(3-phenoxyphenyl)methyl]pentanamide
CID 125164955
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)acetamide
CID 115157869
2-(azocan-1-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide
CID 91829779
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methyl-2-morpholin-4-ylbutyl)propanamide
CID 43067318
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-pyrrolidin-1-ylpropyl)butanamide
CID 110353190
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea
CID 66502369
2-(butan-2-ylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 61249980
N-(2-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 43064539
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N-methylacetamide
CID 60869546

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-morpholin-4-ylpentanamide?
The IUPAC name of (4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-morpholin-4-ylpentanamide (CID 124753245) is (4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-morpholin-4-ylpentanamide.
What is the SMILES notation for (4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-morpholin-4-ylpentanamide?
The canonical SMILES for (4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-morpholin-4-ylpentanamide is C[C@@H](CCC(=O)NCc1ccc2c(c1)OCCCO2)N1CCOCC1.
What is the InChIKey of (4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-morpholin-4-ylpentanamide?
The InChIKey is LQBXSUNURBNCHS-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-15(21-7-11-23-12-8-21)3-6-19(22)20-14-16-4-5-17-18(13-16)25-10-2-9-24-17/h4-5,13,15H,2-3,6-12,14H2,1H3,(H,20,22)/t15-/m0/s1.
What are the key properties of (4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-morpholin-4-ylpentanamide?
(4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-morpholin-4-ylpentanamide has a molecular weight of 348.44 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-morpholin-4-ylpentanamide is sourced from PubChem (CID 124753245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).