2-methyl-5-[4-[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]piperazin-1-yl]pyridazin-3-one

C20H24N4O3 — CID 97271968

IUPAC2-methyl-5-[4-[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]piperazin-1-yl]pyridazin-3-one
SMILESCn1ncc(N2CCN(C(=O)[C@@H]3CCOc4ccccc4C3)CC2)cc1=O
InChIInChI=1S/C20H24N4O3/c1-22-19(25)13-17(14-21-22)23-7-9-24(10-8-23)20(26)16-6-11-27-18-5-3-2-4-15(18)12-16/h2-5,13-14,16H,6-12H2,1H3/t16-/m1/s1
InChIKeyVYXPSERNEAKFOH-MRXNPFEDSA-N
MW368.44 g/mol
LogP1.07
Rot. Bonds2

About 2-methyl-5-[4-[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]piperazin-1-yl]pyridazin-3-one

2-methyl-5-[4-[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]piperazin-1-yl]pyridazin-3-one (PubChem CID 97271968) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 2-methyl-5-[4-[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-methyl-5-[4-[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]piperazin-1-yl]pyridazin-3-one
PubChem CID97271968
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name2-methyl-5-[4-[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]piperazin-1-yl]pyridazin-3-one
SMILESCn1ncc(N2CCN(C(=O)[C@@H]3CCOc4ccccc4C3)CC2)cc1=O
InChIInChI=1S/C20H24N4O3/c1-22-19(25)13-17(14-21-22)23-7-9-24(10-8-23)20(26)16-6-11-27-18-5-3-2-4-15(18)12-16/h2-5,13-14,16H,6-12H2,1H3/t16-/m1/s1
InChIKeyVYXPSERNEAKFOH-MRXNPFEDSA-N
XLogP1.07
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-methyl-5-[4-[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]piperazin-1-yl]pyridazin-3-one with MolForge

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Related Compounds

5-[4-(2,3-dihydro-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 91793828
[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97443810
(1,1-dioxo-1,4-thiazinan-4-yl)-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97455552
[(3R)-3,4-dihydro-2H-chromen-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 95375095
[(3S)-3,4-dihydro-2H-chromen-3-yl]-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]methanone
CID 97139467
[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97277467
[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97279754
[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97279755
[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone
CID 72897722
2-methyl-5-[4-(2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]pyridazin-3-one
CID 28909109
3,4-dihydro-2H-chromen-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 18093513
[(3R)-3,4-dihydro-2H-chromen-3-yl]-(4-pyridin-3-ylpiperazin-1-yl)methanone
CID 97137307

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 2-methyl-5-[4-[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]piperazin-1-yl]pyridazin-3-one (CID 97271968) is 2-methyl-5-[4-[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-methyl-5-[4-[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-methyl-5-[4-[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]piperazin-1-yl]pyridazin-3-one is Cn1ncc(N2CCN(C(=O)[C@@H]3CCOc4ccccc4C3)CC2)cc1=O.
What is the InChIKey of 2-methyl-5-[4-[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]piperazin-1-yl]pyridazin-3-one?
The InChIKey is VYXPSERNEAKFOH-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-22-19(25)13-17(14-21-22)23-7-9-24(10-8-23)20(26)16-6-11-27-18-5-3-2-4-15(18)12-16/h2-5,13-14,16H,6-12H2,1H3/t16-/m1/s1.
What are the key properties of 2-methyl-5-[4-[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]piperazin-1-yl]pyridazin-3-one?
2-methyl-5-[4-[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]piperazin-1-yl]pyridazin-3-one has a molecular weight of 368.44 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 97271968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).