[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone

C21H26N4O2 — CID 97134757

IUPAC[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
SMILESCc1ccc(C)c2c(C)c(C(=O)N3CCCO[C@@H](Cn4cccn4)C3)[nH]c12
InChIInChI=1S/C21H26N4O2/c1-14-6-7-15(2)19-18(14)16(3)20(23-19)21(26)24-9-5-11-27-17(12-24)13-25-10-4-8-22-25/h4,6-8,10,17,23H,5,9,11-13H2,1-3H3/t17-/m1/s1
InChIKeyCPLHTUQCKLYHBE-QGZVFWFLSA-N
MW366.47 g/mol
LogP3.22
Rot. Bonds3

About [(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone

[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone (PubChem CID 97134757) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is [(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
PubChem CID97134757
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
SMILESCc1ccc(C)c2c(C)c(C(=O)N3CCCO[C@@H](Cn4cccn4)C3)[nH]c12
InChIInChI=1S/C21H26N4O2/c1-14-6-7-15(2)19-18(14)16(3)20(23-19)21(26)24-9-5-11-27-17(12-24)13-25-10-4-8-22-25/h4,6-8,10,17,23H,5,9,11-13H2,1-3H3/t17-/m1/s1
InChIKeyCPLHTUQCKLYHBE-QGZVFWFLSA-N
XLogP3.22
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 99982136
4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2H-phthalazin-1-one
CID 77098456
(5-methyl-1-pyridin-2-ylpyrazol-4-yl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 126442055
(2,6-dimethoxy-3-pyridinyl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 99991440
(5-cyclopropyl-1,2-oxazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 126446370
(3-aminophenyl)-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]methanone;dihydrochloride
CID 119881009
[1-(2-methoxyphenyl)pyrazol-4-yl]-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 97153764
4-fluoro-3-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]benzenesulfonamide
CID 72838567
[2-(trifluoromethyl)morpholin-4-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
CID 56865765
[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
CID 70731737
(2R)-2-amino-1-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]propan-1-one
CID 119880996
[(3R)-3-phenylpiperazin-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
CID 97140510

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone?
The IUPAC name of [(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone (CID 97134757) is [(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone.
What is the SMILES notation for [(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone?
The canonical SMILES for [(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone is Cc1ccc(C)c2c(C)c(C(=O)N3CCCO[C@@H](Cn4cccn4)C3)[nH]c12.
What is the InChIKey of [(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone?
The InChIKey is CPLHTUQCKLYHBE-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-14-6-7-15(2)19-18(14)16(3)20(23-19)21(26)24-9-5-11-27-17(12-24)13-25-10-4-8-22-25/h4,6-8,10,17,23H,5,9,11-13H2,1-3H3/t17-/m1/s1.
What are the key properties of [(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone?
[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone has a molecular weight of 366.47 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone is sourced from PubChem (CID 97134757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).