1-(azepan-1-yl)-3-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methylamino]butan-1-one

C19H32N4O2 — CID 128972283

IUPAC1-(azepan-1-yl)-3-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methylamino]butan-1-one
SMILESCC(CC(=O)N1CCCCCC1)NC[C@@H]1CCO[C@H]1c1ccnn1C
InChIInChI=1S/C19H32N4O2/c1-15(13-18(24)23-10-5-3-4-6-11-23)20-14-16-8-12-25-19(16)17-7-9-21-22(17)2/h7,9,15-16,19-20H,3-6,8,10-14H2,1-2H3/t15?,16-,19+/m0/s1
InChIKeyYRVXULWSYULTAY-UDGGGLCFSA-N
MW348.49 g/mol
LogP2.27
Rot. Bonds6

About 1-(azepan-1-yl)-3-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methylamino]butan-1-one

1-(azepan-1-yl)-3-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methylamino]butan-1-one (PubChem CID 128972283) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methylamino]butan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methylamino]butan-1-one
PubChem CID128972283
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name1-(azepan-1-yl)-3-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methylamino]butan-1-one
SMILESCC(CC(=O)N1CCCCCC1)NC[C@@H]1CCO[C@H]1c1ccnn1C
InChIInChI=1S/C19H32N4O2/c1-15(13-18(24)23-10-5-3-4-6-11-23)20-14-16-8-12-25-19(16)17-7-9-21-22(17)2/h7,9,15-16,19-20H,3-6,8,10-14H2,1-2H3/t15?,16-,19+/m0/s1
InChIKeyYRVXULWSYULTAY-UDGGGLCFSA-N
XLogP2.27
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-(azepan-1-yl)-3-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]butan-1-one
CID 129329485
2,2-dicyclopropyl-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]acetamide
CID 127969351
[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methanol
CID 130949666
N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]-2-pyrrolidin-1-ylethanesulfonamide
CID 100641729
1,2-dimethyl-3-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]guanidine
CID 120965775
5-bromo-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]pyrimidin-2-amine
CID 128992017
N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]ethenesulfonamide
CID 167933645
(2R,6S)-2,6-dimethyl-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]oxan-4-amine
CID 129339482
5-methyl-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]-1,3,4-oxadiazol-2-amine
CID 167940033
1-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea
CID 127965178
1-(2-chlorothiophen-3-yl)-3-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]urea
CID 129475840
(3R)-1-(azepan-1-yl)-3-[[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]butan-1-one
CID 129331363

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methylamino]butan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methylamino]butan-1-one (CID 128972283) is 1-(azepan-1-yl)-3-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methylamino]butan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methylamino]butan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methylamino]butan-1-one is CC(CC(=O)N1CCCCCC1)NC[C@@H]1CCO[C@H]1c1ccnn1C.
What is the InChIKey of 1-(azepan-1-yl)-3-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methylamino]butan-1-one?
The InChIKey is YRVXULWSYULTAY-UDGGGLCFSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-15(13-18(24)23-10-5-3-4-6-11-23)20-14-16-8-12-25-19(16)17-7-9-21-22(17)2/h7,9,15-16,19-20H,3-6,8,10-14H2,1-2H3/t15?,16-,19+/m0/s1.
What are the key properties of 1-(azepan-1-yl)-3-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methylamino]butan-1-one?
1-(azepan-1-yl)-3-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methylamino]butan-1-one has a molecular weight of 348.49 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methylamino]butan-1-one is sourced from PubChem (CID 128972283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).