(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[(2R)-2-ethylmorpholin-4-yl]methanone

C16H20ClNO4 — CID 38000552

IUPAC(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[(2R)-2-ethylmorpholin-4-yl]methanone
SMILESCC[C@@H]1CN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)CCO1
InChIInChI=1S/C16H20ClNO4/c1-2-12-10-18(4-7-20-12)16(19)11-8-13(17)15-14(9-11)21-5-3-6-22-15/h8-9,12H,2-7,10H2,1H3/t12-/m1/s1
InChIKeyYUMIABJSFAVSTK-GFCCVEGCSA-N
MW325.79 g/mol
LogP2.75
Rot. Bonds2

About (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[(2R)-2-ethylmorpholin-4-yl]methanone

(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[(2R)-2-ethylmorpholin-4-yl]methanone (PubChem CID 38000552) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[(2R)-2-ethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[(2R)-2-ethylmorpholin-4-yl]methanone
PubChem CID38000552
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[(2R)-2-ethylmorpholin-4-yl]methanone
SMILESCC[C@@H]1CN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)CCO1
InChIInChI=1S/C16H20ClNO4/c1-2-12-10-18(4-7-20-12)16(19)11-8-13(17)15-14(9-11)21-5-3-6-22-15/h8-9,12H,2-7,10H2,1H3/t12-/m1/s1
InChIKeyYUMIABJSFAVSTK-GFCCVEGCSA-N
XLogP2.75
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[(2R)-2-ethylmorpholin-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-ethylmorpholin-4-yl]methanone
CID 38001053
2-[(2R)-4-(7-chloro-1,3-benzodioxole-5-carbonyl)morpholin-2-yl]acetic acid
CID 125118675
1-[4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperazin-1-yl]ethanone
CID 29202220
ethyl 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylate
CID 35512697
1,3-benzodioxol-5-yl-(2-ethylmorpholin-4-yl)methanone
CID 43070650
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylic acid
CID 45341302
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-pyrazol-1-ylpyrrolidin-1-yl)methanone
CID 139004691
3-(2-ethylmorpholine-4-carbonyl)benzoic acid
CID 43563067
(5-amino-2-chlorophenyl)-(2-ethylmorpholin-4-yl)methanone
CID 43562207
(2-ethylmorpholin-4-yl)-(4-sulfanylphenyl)methanone
CID 107023047
[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 94486869
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone
CID 75467645

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[(2R)-2-ethylmorpholin-4-yl]methanone?
The IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[(2R)-2-ethylmorpholin-4-yl]methanone (CID 38000552) is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[(2R)-2-ethylmorpholin-4-yl]methanone.
What is the SMILES notation for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[(2R)-2-ethylmorpholin-4-yl]methanone?
The canonical SMILES for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[(2R)-2-ethylmorpholin-4-yl]methanone is CC[C@@H]1CN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)CCO1.
What is the InChIKey of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[(2R)-2-ethylmorpholin-4-yl]methanone?
The InChIKey is YUMIABJSFAVSTK-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-2-12-10-18(4-7-20-12)16(19)11-8-13(17)15-14(9-11)21-5-3-6-22-15/h8-9,12H,2-7,10H2,1H3/t12-/m1/s1.
What are the key properties of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[(2R)-2-ethylmorpholin-4-yl]methanone?
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[(2R)-2-ethylmorpholin-4-yl]methanone has a molecular weight of 325.79 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[(2R)-2-ethylmorpholin-4-yl]methanone is sourced from PubChem (CID 38000552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).