methyl N-[[(1R)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate

C16H17N3O3 — CID 137460155

IUPACmethyl N-[[(1R)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate
SMILESCOC(=O)NC[C@@H]1OCCc2c(-c3ccnnc3)cccc21
InChIInChI=1S/C16H17N3O3/c1-21-16(20)17-10-15-14-4-2-3-12(13(14)6-8-22-15)11-5-7-18-19-9-11/h2-5,7,9,15H,6,8,10H2,1H3,(H,17,20)/t15-/m0/s1
InChIKeyABWZDGIHVNNRTA-HNNXBMFYSA-N
MW299.33 g/mol
LogP2.11
Rot. Bonds3

About methyl N-[[(1R)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate

methyl N-[[(1R)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate (PubChem CID 137460155) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl N-[[(1R)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[(1R)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate
PubChem CID137460155
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Namemethyl N-[[(1R)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate
SMILESCOC(=O)NC[C@@H]1OCCc2c(-c3ccnnc3)cccc21
InChIInChI=1S/C16H17N3O3/c1-21-16(20)17-10-15-14-4-2-3-12(13(14)6-8-22-15)11-5-7-18-19-9-11/h2-5,7,9,15H,6,8,10H2,1H3,(H,17,20)/t15-/m0/s1
InChIKeyABWZDGIHVNNRTA-HNNXBMFYSA-N
XLogP2.11
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl N-[[(1R)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[[(1S)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate
CID 140959168
N-methyl-1-(5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl)methanamine;hydrochloride
CID 137460383
methyl N-[(4-pyridin-4-yl-1,3-dihydro-2-benzofuran-1-yl)methyl]carbamate
CID 137460468
[(1R)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460707
N-methyl-1-[(1R)-5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460178
(6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methylcarbamic acid
CID 137460338
bis(N-methyl-1-(5-phenyl-3,4-dihydro-1H-isochromen-1-yl)methanamine);(5-phenyl-3,4-dihydro-1H-isochromen-1-yl)methanamine;(5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl)methanamine
CID 167625946
tert-butyl N-[[5-(5-iodosulfanyl-1,2-oxazol-3-yl)-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate
CID 137477360
tert-butyl N-[(5-formyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate
CID 137476982
N-methyl-1-[(1R)-5-pyrimidin-2-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460474
tert-butyl N-[[(4R)-8-pyridazin-4-yl-3,4-dihydro-2H-chromen-4-yl]methyl]carbamate
CID 165409299
N-[[(1S)-5-pyridin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclopropanamine;hydrochloride
CID 137460287

Frequently Asked Questions

What is the IUPAC name of methyl N-[[(1R)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate?
The IUPAC name of methyl N-[[(1R)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate (CID 137460155) is methyl N-[[(1R)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[(1R)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[(1R)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate is COC(=O)NC[C@@H]1OCCc2c(-c3ccnnc3)cccc21.
What is the InChIKey of methyl N-[[(1R)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate?
The InChIKey is ABWZDGIHVNNRTA-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-21-16(20)17-10-15-14-4-2-3-12(13(14)6-8-22-15)11-5-7-18-19-9-11/h2-5,7,9,15H,6,8,10H2,1H3,(H,17,20)/t15-/m0/s1.
What are the key properties of methyl N-[[(1R)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate?
methyl N-[[(1R)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate has a molecular weight of 299.33 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(1R)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate is sourced from PubChem (CID 137460155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).