1-[(6S)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine

C16H30N4O — CID 95714757

IUPAC1-[(6S)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@@H]1COCCN(Cc2cc(C(C)(C)C)n[nH]2)C1
InChIInChI=1S/C16H30N4O/c1-16(2,3)15-8-14(17-18-15)11-20-6-7-21-12-13(10-20)9-19(4)5/h8,13H,6-7,9-12H2,1-5H3,(H,17,18)/t13-/m0/s1
InChIKeyBXGDHFFOESMHPS-ZDUSSCGKSA-N
MW294.44 g/mol
LogP1.72
Rot. Bonds4

About 1-[(6S)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine

1-[(6S)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine (PubChem CID 95714757) has the molecular formula C16H30N4O and a molecular weight of 294.44 g/mol. Its IUPAC name is 1-[(6S)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(6S)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
PubChem CID95714757
Molecular FormulaC16H30N4O
Molecular Weight294.44 g/mol
Exact Mass294.24
IUPAC Name1-[(6S)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@@H]1COCCN(Cc2cc(C(C)(C)C)n[nH]2)C1
InChIInChI=1S/C16H30N4O/c1-16(2,3)15-8-14(17-18-15)11-20-6-7-21-12-13(10-20)9-19(4)5/h8,13H,6-7,9-12H2,1-5H3,(H,17,18)/t13-/m0/s1
InChIKeyBXGDHFFOESMHPS-ZDUSSCGKSA-N
XLogP1.72
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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{(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl}methanol
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1-[(5-Tert-butyl-1H-pyrazol-3-YL)methyl]-4-(2-methoxyethoxy)piperidine
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1-[(5-Tert-butyl-1H-pyrazol-3-YL)methyl]-4-(2-methoxyethyl)piperazine
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4-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl}-1,4-oxazepane
CID 28250351
4-[(5-Tert-butyl-1H-pyrazol-3-YL)methyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
CID 56915251
4-propan-2-yl-1,4-oxazepane;5-propan-2-yl-1H-pyrazole
CID 165015166
4-[(3-ethyl-1H-pyrazol-5-yl)methyl]morpholine
CID 174853998
4-[2-(5-Methyl-1H-pyrazol-3-yl)ethyl]morpholine
CID 12231299
N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-N-methyl-1-[(2S)-oxan-2-yl]methanamine
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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(6S)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine (CID 95714757) is 1-[(6S)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(6S)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(6S)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine is CN(C)C[C@@H]1COCCN(Cc2cc(C(C)(C)C)n[nH]2)C1.
What is the InChIKey of 1-[(6S)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
The InChIKey is BXGDHFFOESMHPS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H30N4O/c1-16(2,3)15-8-14(17-18-15)11-20-6-7-21-12-13(10-20)9-19(4)5/h8,13H,6-7,9-12H2,1-5H3,(H,17,18)/t13-/m0/s1.
What are the key properties of 1-[(6S)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine?
1-[(6S)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine has a molecular weight of 294.44 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 95714757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).