N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine

C19H24N4O2 — CID 95979099

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine
SMILESc1cnnc(N2CCC[C@H]2CNCc2cccc3c2OCCCO3)c1
InChIInChI=1S/C19H24N4O2/c1-5-15(19-17(7-1)24-11-4-12-25-19)13-20-14-16-6-3-10-23(16)18-8-2-9-21-22-18/h1-2,5,7-9,16,20H,3-4,6,10-14H2/t16-/m0/s1
InChIKeyYAXDRYLTNSTEBX-INIZCTEOSA-N
MW340.43 g/mol
LogP2.40
Rot. Bonds5

About N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine

N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine (PubChem CID 95979099) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine
PubChem CID95979099
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine
SMILESc1cnnc(N2CCC[C@H]2CNCc2cccc3c2OCCCO3)c1
InChIInChI=1S/C19H24N4O2/c1-5-15(19-17(7-1)24-11-4-12-25-19)13-20-14-16-6-3-10-23(16)18-8-2-9-21-22-18/h1-2,5,7-9,16,20H,3-4,6,10-14H2/t16-/m0/s1
InChIKeyYAXDRYLTNSTEBX-INIZCTEOSA-N
XLogP2.40
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2H-chromen-3-ylmethyl)-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine
CID 95979097
2-[(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)methyl]cyclohexan-1-ol
CID 64927276
N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(2R)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine
CID 95600122
(3S)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-methyl-1-pyridazin-3-ylpiperidin-3-amine
CID 95334844
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[(2R)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine
CID 95764526
N-[(4-methylsulfonylphenyl)methyl]-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine
CID 95610651
1-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine
CID 43583314
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79351879
N-[(1-phenyltetrazol-5-yl)methyl]-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine
CID 95329826
2-methylsulfonyl-N-[[(2R)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]ethanamine
CID 95610324
1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 95610877
(1-pyridazin-3-ylpyrrolidin-2-yl)methanol
CID 62482647

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine (CID 95979099) is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine is c1cnnc(N2CCC[C@H]2CNCc2cccc3c2OCCCO3)c1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine?
The InChIKey is YAXDRYLTNSTEBX-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-5-15(19-17(7-1)24-11-4-12-25-19)13-20-14-16-6-3-10-23(16)18-8-2-9-21-22-18/h1-2,5,7-9,16,20H,3-4,6,10-14H2/t16-/m0/s1.
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine has a molecular weight of 340.43 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine is sourced from PubChem (CID 95979099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).