N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-[(2S)-4-methylmorpholin-2-yl]methanamine

C20H28N4O3 — CID 124542980

IUPACN-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-[(2S)-4-methylmorpholin-2-yl]methanamine
SMILESCN1CCO[C@@H](CNCc2cn(C)nc2-c2ccc3c(c2)OCCCO3)C1
InChIInChI=1S/C20H28N4O3/c1-23-6-9-25-17(14-23)12-21-11-16-13-24(2)22-20(16)15-4-5-18-19(10-15)27-8-3-7-26-18/h4-5,10,13,17,21H,3,6-9,11-12,14H2,1-2H3/t17-/m0/s1
InChIKeyXGAWRRBZAIYZRF-KRWDZBQOSA-N
MW372.47 g/mol
LogP1.67
Rot. Bonds5

About N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-[(2S)-4-methylmorpholin-2-yl]methanamine

N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-[(2S)-4-methylmorpholin-2-yl]methanamine (PubChem CID 124542980) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-[(2S)-4-methylmorpholin-2-yl]methanamine.

Molecular Properties

Compound NameN-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-[(2S)-4-methylmorpholin-2-yl]methanamine
PubChem CID124542980
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC NameN-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-[(2S)-4-methylmorpholin-2-yl]methanamine
SMILESCN1CCO[C@@H](CNCc2cn(C)nc2-c2ccc3c(c2)OCCCO3)C1
InChIInChI=1S/C20H28N4O3/c1-23-6-9-25-17(14-23)12-21-11-16-13-24(2)22-20(16)15-4-5-18-19(10-15)27-8-3-7-26-18/h4-5,10,13,17,21H,3,6-9,11-12,14H2,1-2H3/t17-/m0/s1
InChIKeyXGAWRRBZAIYZRF-KRWDZBQOSA-N
XLogP1.67
TPSA60.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-[(2S)-4-methylmorpholin-2-yl]methanamine with MolForge

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Related Compounds

1-[(2S)-4-cyclopropylmorpholin-2-yl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine
CID 124545865
N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-1-[(2R)-4-methylmorpholin-2-yl]methanamine
CID 95977930
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 34748017
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine
CID 34750200
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)propan-1-amine
CID 119122972
1-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 35593419
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-3,4-dimethylaniline
CID 78895190
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-(2-methoxy-3-pyridinyl)methanamine
CID 38050801
1-[4-(1H-benzimidazol-2-yl)phenyl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine
CID 167787601
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-4-[(dimethylamino)methyl]pyridin-2-amine
CID 126773169
(2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-4-methyl-2-phenylpiperazine
CID 28697901
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 119109571

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-[(2S)-4-methylmorpholin-2-yl]methanamine?
The IUPAC name of N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-[(2S)-4-methylmorpholin-2-yl]methanamine (CID 124542980) is N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-[(2S)-4-methylmorpholin-2-yl]methanamine.
What is the SMILES notation for N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-[(2S)-4-methylmorpholin-2-yl]methanamine?
The canonical SMILES for N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-[(2S)-4-methylmorpholin-2-yl]methanamine is CN1CCO[C@@H](CNCc2cn(C)nc2-c2ccc3c(c2)OCCCO3)C1.
What is the InChIKey of N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-[(2S)-4-methylmorpholin-2-yl]methanamine?
The InChIKey is XGAWRRBZAIYZRF-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-23-6-9-25-17(14-23)12-21-11-16-13-24(2)22-20(16)15-4-5-18-19(10-15)27-8-3-7-26-18/h4-5,10,13,17,21H,3,6-9,11-12,14H2,1-2H3/t17-/m0/s1.
What are the key properties of N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-[(2S)-4-methylmorpholin-2-yl]methanamine?
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-[(2S)-4-methylmorpholin-2-yl]methanamine has a molecular weight of 372.47 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-[(2S)-4-methylmorpholin-2-yl]methanamine is sourced from PubChem (CID 124542980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).