4-chloro-5-[[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-2-phenylpyridazin-3-one

C20H17ClFN3O2 — CID 95068270

IUPAC4-chloro-5-[[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-2-phenylpyridazin-3-one
SMILESO=c1c(Cl)c(N[C@H]2CCCOc3ccc(F)cc32)cnn1-c1ccccc1
InChIInChI=1S/C20H17ClFN3O2/c21-19-17(12-23-25(20(19)26)14-5-2-1-3-6-14)24-16-7-4-10-27-18-9-8-13(22)11-15(16)18/h1-3,5-6,8-9,11-12,16,24H,4,7,10H2/t16-/m0/s1
InChIKeyNGOUFLUYVWHGDK-INIZCTEOSA-N
MW385.83 g/mol
LogP4.35
Rot. Bonds3

About 4-chloro-5-[[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-2-phenylpyridazin-3-one

4-chloro-5-[[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-2-phenylpyridazin-3-one (PubChem CID 95068270) has the molecular formula C20H17ClFN3O2 and a molecular weight of 385.83 g/mol. Its IUPAC name is 4-chloro-5-[[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-2-phenylpyridazin-3-one
PubChem CID95068270
Molecular FormulaC20H17ClFN3O2
Molecular Weight385.83 g/mol
Exact Mass385.10
IUPAC Name4-chloro-5-[[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-2-phenylpyridazin-3-one
SMILESO=c1c(Cl)c(N[C@H]2CCCOc3ccc(F)cc32)cnn1-c1ccccc1
InChIInChI=1S/C20H17ClFN3O2/c21-19-17(12-23-25(20(19)26)14-5-2-1-3-6-14)24-16-7-4-10-27-18-9-8-13(22)11-15(16)18/h1-3,5-6,8-9,11-12,16,24H,4,7,10H2/t16-/m0/s1
InChIKeyNGOUFLUYVWHGDK-INIZCTEOSA-N
XLogP4.35
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.83
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-chloro-5-[[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-2-phenylpyridazin-3-one with MolForge

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Related Compounds

5-chloro-4-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)amino]-1H-pyridazin-6-one
CID 133295746
4-chloro-2-(2,4-difluorophenyl)-5-[(2-oxo-1-phenylpyrrolidin-3-yl)amino]pyridazin-3-one
CID 133296397
4-chloro-5-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133435952
4-chloro-5-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-2-phenylpyridazin-3-one
CID 133361772
4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-phenylpyridazin-3-one
CID 9113184
4-chloro-5-[[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]amino]-2-phenylpyridazin-3-one
CID 133354000
7-fluoro-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43511971
N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,3-benzoxazol-2-amine
CID 94497182
4-chloro-2-(2,4-difluorophenyl)-5-[[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]pyridazin-3-one
CID 97079097
1-(5-methyl-1-phenylpyrazol-4-yl)-3-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea
CID 99703347
4-chloro-5-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 4677803
4-chloro-2-(4-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyridazin-3-one
CID 133286941

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-2-phenylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-2-phenylpyridazin-3-one (CID 95068270) is 4-chloro-5-[[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-2-phenylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-2-phenylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-2-phenylpyridazin-3-one is O=c1c(Cl)c(N[C@H]2CCCOc3ccc(F)cc32)cnn1-c1ccccc1.
What is the InChIKey of 4-chloro-5-[[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-2-phenylpyridazin-3-one?
The InChIKey is NGOUFLUYVWHGDK-INIZCTEOSA-N. The full InChI is InChI=1S/C20H17ClFN3O2/c21-19-17(12-23-25(20(19)26)14-5-2-1-3-6-14)24-16-7-4-10-27-18-9-8-13(22)11-15(16)18/h1-3,5-6,8-9,11-12,16,24H,4,7,10H2/t16-/m0/s1.
What are the key properties of 4-chloro-5-[[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-2-phenylpyridazin-3-one?
4-chloro-5-[[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-2-phenylpyridazin-3-one has a molecular weight of 385.83 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-2-phenylpyridazin-3-one is sourced from PubChem (CID 95068270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).