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

C19H23N3O3 — CID 140959168

IUPACtert-butyl N-[[(1S)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1OCCc2c(-c3ccnnc3)cccc21
InChIInChI=1S/C19H23N3O3/c1-19(2,3)25-18(23)20-12-17-16-6-4-5-14(15(16)8-10-24-17)13-7-9-21-22-11-13/h4-7,9,11,17H,8,10,12H2,1-3H3,(H,20,23)/t17-/m1/s1
InChIKeySBVNXLILQCWPIH-QGZVFWFLSA-N
MW341.41 g/mol
LogP3.28
Rot. Bonds3

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

tert-butyl N-[[(1S)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate (PubChem CID 140959168) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is tert-butyl N-[[(1S)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1S)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate
PubChem CID140959168
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Nametert-butyl N-[[(1S)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1OCCc2c(-c3ccnnc3)cccc21
InChIInChI=1S/C19H23N3O3/c1-19(2,3)25-18(23)20-12-17-16-6-4-5-14(15(16)8-10-24-17)13-7-9-21-22-11-13/h4-7,9,11,17H,8,10,12H2,1-3H3,(H,20,23)/t17-/m1/s1
InChIKeySBVNXLILQCWPIH-QGZVFWFLSA-N
XLogP3.28
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[[(1R)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate
CID 137460155
N-methyl-1-(5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl)methanamine;hydrochloride
CID 137460383
tert-butyl N-[(5-formyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate
CID 137476982
tert-butyl N-[[(4R)-8-pyridazin-4-yl-3,4-dihydro-2H-chromen-4-yl]methyl]carbamate
CID 165409299
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-[[(1R)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate
CID 137476970
tert-butyl N-[[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate;[(1R)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;[(1S)-6-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 161079764
tert-butyl N-methyl-N-[(5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate
CID 137477358
methyl N-[(4-pyridin-4-yl-1,3-dihydro-2-benzofuran-1-yl)methyl]carbamate
CID 137460468
tert-butyl N-methyl-N-[(6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]carbamate
CID 137460810
tert-butyl N-(3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-ylmethyl)carbamate
CID 175402544
tert-butyl N-[(8-ethenyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate
CID 165145590

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1S)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(1S)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate (CID 140959168) is tert-butyl N-[[(1S)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(1S)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(1S)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1OCCc2c(-c3ccnnc3)cccc21.
What is the InChIKey of tert-butyl N-[[(1S)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate?
The InChIKey is SBVNXLILQCWPIH-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-19(2,3)25-18(23)20-12-17-16-6-4-5-14(15(16)8-10-24-17)13-7-9-21-22-11-13/h4-7,9,11,17H,8,10,12H2,1-3H3,(H,20,23)/t17-/m1/s1.
What are the key properties of tert-butyl N-[[(1S)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate?
tert-butyl N-[[(1S)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate has a molecular weight of 341.41 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1S)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate is sourced from PubChem (CID 140959168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).