2-(1H-benzimidazol-2-yl)-4-chloro-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]pyridazin-3-one

C20H16ClN5O3 — CID 9292394

IUPAC2-(1H-benzimidazol-2-yl)-4-chloro-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NC[C@H]2COc3ccccc3O2)cnn1-c1nc2ccccc2[nH]1
InChIInChI=1S/C20H16ClN5O3/c21-18-15(22-9-12-11-28-16-7-3-4-8-17(16)29-12)10-23-26(19(18)27)20-24-13-5-1-2-6-14(13)25-20/h1-8,10,12,22H,9,11H2,(H,24,25)/t12-/m0/s1
InChIKeyMUENASJPJIXVOF-LBPRGKRZSA-N
MW409.83 g/mol
LogP3.01
Rot. Bonds4

About 2-(1H-benzimidazol-2-yl)-4-chloro-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]pyridazin-3-one

2-(1H-benzimidazol-2-yl)-4-chloro-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]pyridazin-3-one (PubChem CID 9292394) has the molecular formula C20H16ClN5O3 and a molecular weight of 409.83 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-chloro-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]pyridazin-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-chloro-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]pyridazin-3-one
PubChem CID9292394
Molecular FormulaC20H16ClN5O3
Molecular Weight409.83 g/mol
Exact Mass409.09
IUPAC Name2-(1H-benzimidazol-2-yl)-4-chloro-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NC[C@H]2COc3ccccc3O2)cnn1-c1nc2ccccc2[nH]1
InChIInChI=1S/C20H16ClN5O3/c21-18-15(22-9-12-11-28-16-7-3-4-8-17(16)29-12)10-23-26(19(18)27)20-24-13-5-1-2-6-14(13)25-20/h1-8,10,12,22H,9,11H2,(H,24,25)/t12-/m0/s1
InChIKeyMUENASJPJIXVOF-LBPRGKRZSA-N
XLogP3.01
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1H-benzimidazol-2-yl)-4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyridazin-3-one
CID 39963678
2-(1H-benzimidazol-2-yl)-4-chloro-5-(3-phenylpropylamino)pyridazin-3-one
CID 23474386
2-(1H-benzimidazol-2-yl)-4-chloro-5-(3-fluoroanilino)pyridazin-3-one
CID 23474356
2-(1H-benzimidazol-2-yl)-4-chloro-5-[[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]pyridazin-3-one
CID 30639392
2-(1H-benzimidazol-2-yl)-4-chloro-5-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]pyridazin-3-one
CID 41184217
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1H-benzimidazole
CID 686008
1-[3-(1H-benzimidazol-2-yl)propyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
CID 24612836
1-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264589
(2R)-1-[1-(1H-benzimidazol-2-yl)-5-chloro-6-oxopyridazin-4-yl]pyrrolidine-2-carboxamide
CID 40716557
2-(1H-benzimidazol-2-yl)-4-chloro-5-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-one
CID 23474369
5-[3-(1H-benzimidazol-2-yl)propylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
CID 133359324
2-(1H-benzimidazol-2-yl)-N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]acetamide
CID 99928585

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-chloro-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]pyridazin-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-chloro-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]pyridazin-3-one (CID 9292394) is 2-(1H-benzimidazol-2-yl)-4-chloro-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]pyridazin-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-chloro-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]pyridazin-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-chloro-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]pyridazin-3-one is O=c1c(Cl)c(NC[C@H]2COc3ccccc3O2)cnn1-c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-chloro-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]pyridazin-3-one?
The InChIKey is MUENASJPJIXVOF-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H16ClN5O3/c21-18-15(22-9-12-11-28-16-7-3-4-8-17(16)29-12)10-23-26(19(18)27)20-24-13-5-1-2-6-14(13)25-20/h1-8,10,12,22H,9,11H2,(H,24,25)/t12-/m0/s1.
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-chloro-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]pyridazin-3-one?
2-(1H-benzimidazol-2-yl)-4-chloro-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]pyridazin-3-one has a molecular weight of 409.83 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-chloro-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]pyridazin-3-one is sourced from PubChem (CID 9292394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).