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

C24H22ClN5O3 — CID 41184217

IUPAC2-(1H-benzimidazol-2-yl)-4-chloro-5-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cnn1-c1nc2ccccc2[nH]1
InChIInChI=1S/C24H22ClN5O3/c25-22-19(14-26-30(23(22)31)24-27-16-5-1-2-6-17(16)28-24)29-10-3-7-18(29)15-8-9-20-21(13-15)33-12-4-11-32-20/h1-2,5-6,8-9,13-14,18H,3-4,7,10-12H2,(H,27,28)/t18-/m0/s1
InChIKeyBGPYZWXXHHBKNQ-SFHVURJKSA-N
MW463.93 g/mol
LogP4.26
Rot. Bonds3

About 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

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 (PubChem CID 41184217) has the molecular formula C24H22ClN5O3 and a molecular weight of 463.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-chloro-5-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]pyridazin-3-one
PubChem CID41184217
Molecular FormulaC24H22ClN5O3
Molecular Weight463.93 g/mol
Exact Mass463.14
IUPAC Name2-(1H-benzimidazol-2-yl)-4-chloro-5-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cnn1-c1nc2ccccc2[nH]1
InChIInChI=1S/C24H22ClN5O3/c25-22-19(14-26-30(23(22)31)24-27-16-5-1-2-6-17(16)28-24)29-10-3-7-18(29)15-8-9-20-21(13-15)33-12-4-11-32-20/h1-2,5-6,8-9,13-14,18H,3-4,7,10-12H2,(H,27,28)/t18-/m0/s1
InChIKeyBGPYZWXXHHBKNQ-SFHVURJKSA-N
XLogP4.26
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.93
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1H-benzimidazol-2-yl)-4-chloro-5-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]pyridazin-3-one
CID 41189269
(2R)-1-[1-(1H-benzimidazol-2-yl)-5-chloro-6-oxopyridazin-4-yl]pyrrolidine-2-carboxamide
CID 40716557
4-chloro-5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 41243075
2-(1H-benzimidazol-2-yl)-4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyridazin-3-one
CID 39963678
N-[4-[1-(1H-benzimidazol-2-yl)-5-chloro-6-oxopyridazin-4-yl]piperazine-1-carbothioyl]cyclopentanecarboxamide
CID 2112312
2-(1H-benzimidazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 40709779
2-(1H-benzimidazol-2-yl)-4-chloro-5-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-one
CID 23474369
3-(1H-benzimidazol-2-yl)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-1-one
CID 25356275
2-(1H-benzimidazol-2-yl)-4-chloro-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]pyridazin-3-one
CID 9292394
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1,3-benzoxazole
CID 24632103
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 51270082
2-[(1S)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135830073

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1c(Cl)c(N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cnn1-c1nc2ccccc2[nH]1.
What is the InChIKey of 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?
The InChIKey is BGPYZWXXHHBKNQ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H22ClN5O3/c25-22-19(14-26-30(23(22)31)24-27-16-5-1-2-6-17(16)28-24)29-10-3-7-18(29)15-8-9-20-21(13-15)33-12-4-11-32-20/h1-2,5-6,8-9,13-14,18H,3-4,7,10-12H2,(H,27,28)/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 463.93 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 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-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]pyridazin-3-one is sourced from PubChem (CID 41184217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).