[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone

C17H21N5O2 — CID 124951124

IUPAC[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
SMILESO=C(c1n[nH]c2c1CCC2)N1CCOC[C@@H](Cc2ccncn2)C1
InChIInChI=1S/C17H21N5O2/c23-17(16-14-2-1-3-15(14)20-21-16)22-6-7-24-10-12(9-22)8-13-4-5-18-11-19-13/h4-5,11-12H,1-3,6-10H2,(H,20,21)/t12-/m0/s1
InChIKeyDFYZAOAEJQWJEL-LBPRGKRZSA-N
MW327.39 g/mol
LogP1.02
Rot. Bonds3

About [(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone

[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone (PubChem CID 124951124) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is [(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
PubChem CID124951124
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
SMILESO=C(c1n[nH]c2c1CCC2)N1CCOC[C@@H](Cc2ccncn2)C1
InChIInChI=1S/C17H21N5O2/c23-17(16-14-2-1-3-15(14)20-21-16)22-6-7-24-10-12(9-22)8-13-4-5-18-11-19-13/h4-5,11-12H,1-3,6-10H2,(H,20,21)/t12-/m0/s1
InChIKeyDFYZAOAEJQWJEL-LBPRGKRZSA-N
XLogP1.02
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone with MolForge

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Related Compounds

1H-indazol-3-yl-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124996746
pyridin-3-yl-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 95848103
(6-methyl-2-pyridinyl)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 95848128
(2-methyl-3-pyridinyl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124989259
2-(4-fluorophenoxy)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 125003199
2-(4-fluorophenyl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 124973481
(6-fluoro-1H-indol-2-yl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124941979
[(2R)-2-(2-methylpyrimidin-4-yl)morpholin-4-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 124971507
[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-pyridin-4-ylmethanone
CID 124943621
4-[[4-(pyridine-4-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 136844179
[2-[2-(dimethylamino)pyrimidin-4-yl]morpholin-4-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 128964973
3-phenoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 124950436

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
The IUPAC name of [(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone (CID 124951124) is [(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone.
What is the SMILES notation for [(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
The canonical SMILES for [(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone is O=C(c1n[nH]c2c1CCC2)N1CCOC[C@@H](Cc2ccncn2)C1.
What is the InChIKey of [(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
The InChIKey is DFYZAOAEJQWJEL-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N5O2/c23-17(16-14-2-1-3-15(14)20-21-16)22-6-7-24-10-12(9-22)8-13-4-5-18-11-19-13/h4-5,11-12H,1-3,6-10H2,(H,20,21)/t12-/m0/s1.
What are the key properties of [(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone has a molecular weight of 327.39 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone is sourced from PubChem (CID 124951124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).