(2R,3S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methylmorpholine-3-carboxamide

C16H21ClN2O4 — CID 120919803

IUPAC(2R,3S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methylmorpholine-3-carboxamide
SMILESC[C@H]1OCCN[C@@H]1C(=O)NCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C16H21ClN2O4/c1-10-14(18-3-6-21-10)16(20)19-9-11-7-12(17)15-13(8-11)22-4-2-5-23-15/h7-8,10,14,18H,2-6,9H2,1H3,(H,19,20)/t10-,14+/m1/s1
InChIKeyOGQPZHLURSBFTF-YGRLFVJLSA-N
MW340.81 g/mol
LogP1.49
Rot. Bonds3

About (2R,3S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methylmorpholine-3-carboxamide

(2R,3S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methylmorpholine-3-carboxamide (PubChem CID 120919803) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is (2R,3S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methylmorpholine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methylmorpholine-3-carboxamide
PubChem CID120919803
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Name(2R,3S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methylmorpholine-3-carboxamide
SMILESC[C@H]1OCCN[C@@H]1C(=O)NCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C16H21ClN2O4/c1-10-14(18-3-6-21-10)16(20)19-9-11-7-12(17)15-13(8-11)22-4-2-5-23-15/h7-8,10,14,18H,2-6,9H2,1H3,(H,19,20)/t10-,14+/m1/s1
InChIKeyOGQPZHLURSBFTF-YGRLFVJLSA-N
XLogP1.49
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]morpholine-3-carboxamide;hydrochloride
CID 119720719
(2R,3S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylmorpholine-3-carboxamide
CID 120925384
(2R,3S)-2-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]morpholine-3-carboxamide
CID 120919660
(2R,3S)-N-benzyl-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120916874
(2R,3S)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylmorpholine-3-carboxamide
CID 120920403
(2R,3S)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120918311
(3S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9048933
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 32785886
(2R,3S)-N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylmorpholine-3-carboxamide
CID 120939999
(2R,3S)-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methylmorpholine-3-carboxamide
CID 120939080
(2R,3S)-N-(1,3-benzodioxol-4-ylmethyl)-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120926614
(2R,3S)-2-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]morpholine-3-carboxamide
CID 120938878

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methylmorpholine-3-carboxamide?
The IUPAC name of (2R,3S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methylmorpholine-3-carboxamide (CID 120919803) is (2R,3S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methylmorpholine-3-carboxamide.
What is the SMILES notation for (2R,3S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methylmorpholine-3-carboxamide?
The canonical SMILES for (2R,3S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methylmorpholine-3-carboxamide is C[C@H]1OCCN[C@@H]1C(=O)NCc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of (2R,3S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methylmorpholine-3-carboxamide?
The InChIKey is OGQPZHLURSBFTF-YGRLFVJLSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-10-14(18-3-6-21-10)16(20)19-9-11-7-12(17)15-13(8-11)22-4-2-5-23-15/h7-8,10,14,18H,2-6,9H2,1H3,(H,19,20)/t10-,14+/m1/s1.
What are the key properties of (2R,3S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methylmorpholine-3-carboxamide?
(2R,3S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methylmorpholine-3-carboxamide has a molecular weight of 340.81 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methylmorpholine-3-carboxamide is sourced from PubChem (CID 120919803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).