[6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-(morpholin-4-ylmethyl)phenyl]methanone

C25H30N4O3 — CID 132772422

IUPAC[6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-(morpholin-4-ylmethyl)phenyl]methanone
SMILESO=C(c1ccccc1CN1CCOCC1)N1CCOCC(Cc2cccc3[nH]ncc23)C1
InChIInChI=1S/C25H30N4O3/c30-25(22-6-2-1-4-21(22)17-28-8-11-31-12-9-28)29-10-13-32-18-19(16-29)14-20-5-3-7-24-23(20)15-26-27-24/h1-7,15,19H,8-14,16-18H2,(H,26,27)
InChIKeyKJHYFMCCZSTKLM-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.73
Rot. Bonds5

About [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-(morpholin-4-ylmethyl)phenyl]methanone

[6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-(morpholin-4-ylmethyl)phenyl]methanone (PubChem CID 132772422) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-(morpholin-4-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-(morpholin-4-ylmethyl)phenyl]methanone
PubChem CID132772422
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name[6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-(morpholin-4-ylmethyl)phenyl]methanone
SMILESO=C(c1ccccc1CN1CCOCC1)N1CCOCC(Cc2cccc3[nH]ncc23)C1
InChIInChI=1S/C25H30N4O3/c30-25(22-6-2-1-4-21(22)17-28-8-11-31-12-9-28)29-10-13-32-18-19(16-29)14-20-5-3-7-24-23(20)15-26-27-24/h1-7,15,19H,8-14,16-18H2,(H,26,27)
InChIKeyKJHYFMCCZSTKLM-UHFFFAOYSA-N
XLogP2.73
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-(morpholin-4-ylmethyl)phenyl]methanone with MolForge

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Related Compounds

[(6S)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methanone
CID 124950243
1-[2-[2-[6-(1H-indazol-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 132773172
[6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-5-piperidin-1-ylphenyl)methanone
CID 132779423
[6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]methanone
CID 132780045
[(5R)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-[(6S)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124950803
[2-(piperidin-1-ylmethyl)phenyl]-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124989355
(2-anilinophenyl)-[(6S)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124945280
(2-phenylphenyl)-[6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 175661509
[(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-3-pyridinyl)methanone
CID 124964397
1H-indazol-3-yl-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124996746
[2-(morpholin-4-ylmethyl)phenyl]-[4-(quinolin-4-ylmethyl)azepan-1-yl]methanone
CID 110149354
[6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone
CID 110111232

Frequently Asked Questions

What is the IUPAC name of [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-(morpholin-4-ylmethyl)phenyl]methanone?
The IUPAC name of [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-(morpholin-4-ylmethyl)phenyl]methanone (CID 132772422) is [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-(morpholin-4-ylmethyl)phenyl]methanone.
What is the SMILES notation for [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-(morpholin-4-ylmethyl)phenyl]methanone?
The canonical SMILES for [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-(morpholin-4-ylmethyl)phenyl]methanone is O=C(c1ccccc1CN1CCOCC1)N1CCOCC(Cc2cccc3[nH]ncc23)C1.
What is the InChIKey of [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-(morpholin-4-ylmethyl)phenyl]methanone?
The InChIKey is KJHYFMCCZSTKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c30-25(22-6-2-1-4-21(22)17-28-8-11-31-12-9-28)29-10-13-32-18-19(16-29)14-20-5-3-7-24-23(20)15-26-27-24/h1-7,15,19H,8-14,16-18H2,(H,26,27).
What are the key properties of [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-(morpholin-4-ylmethyl)phenyl]methanone?
[6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-(morpholin-4-ylmethyl)phenyl]methanone has a molecular weight of 434.54 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-(morpholin-4-ylmethyl)phenyl]methanone is sourced from PubChem (CID 132772422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).