1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C16H27N5O2 — CID 125178537

IUPAC1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CCCO[C@@H](CN2CCCC2)C1
InChIInChI=1S/C16H27N5O2/c22-16(5-3-9-21-14-17-13-18-21)20-8-4-10-23-15(12-20)11-19-6-1-2-7-19/h13-15H,1-12H2/t15-/m0/s1
InChIKeyWSJFCIXXMARBLQ-HNNXBMFYSA-N
MW321.43 g/mol
LogP0.77
Rot. Bonds6

About 1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 125178537) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID125178537
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CCCO[C@@H](CN2CCCC2)C1
InChIInChI=1S/C16H27N5O2/c22-16(5-3-9-21-14-17-13-18-21)20-8-4-10-23-15(12-20)11-19-6-1-2-7-19/h13-15H,1-12H2/t15-/m0/s1
InChIKeyWSJFCIXXMARBLQ-HNNXBMFYSA-N
XLogP0.77
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 94528437
5-oxo-5-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentanoic acid
CID 125435259
1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 70734448
1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 133109858
2-[4-[3-(1,2,4-triazol-1-yl)propanoyl]morpholin-2-yl]acetic acid
CID 66421547
3-(3-methylpyrazol-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 99948365
1-phenyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentane-1,5-dione
CID 90653809
1-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 136525112
(3-methylimidazol-4-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 118791140
1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 133114869
4-[2-[(2R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]morpholin-2-yl]ethyl]-1H-pyrimidin-6-one
CID 137106048
1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110899775

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 125178537) is 1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is O=C(CCCn1cncn1)N1CCCO[C@@H](CN2CCCC2)C1.
What is the InChIKey of 1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is WSJFCIXXMARBLQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H27N5O2/c22-16(5-3-9-21-14-17-13-18-21)20-8-4-10-23-15(12-20)11-19-6-1-2-7-19/h13-15H,1-12H2/t15-/m0/s1.
What are the key properties of 1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 321.43 g/mol, XLogP of 0.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 125178537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).