1-[2-[2-[6-(1H-indazol-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenoxy]ethyl]pyrrolidin-2-one

C26H30N4O4 — CID 132773172

IUPAC1-[2-[2-[6-(1H-indazol-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCOc1ccccc1C(=O)N1CCOCC(Cc2cccc3[nH]ncc23)C1
InChIInChI=1S/C26H30N4O4/c31-25-9-4-10-29(25)12-14-34-24-8-2-1-6-21(24)26(32)30-11-13-33-18-19(17-30)15-20-5-3-7-23-22(20)16-27-28-23/h1-3,5-8,16,19H,4,9-15,17-18H2,(H,27,28)
InChIKeyAFHLIVQUXHLVNV-UHFFFAOYSA-N
MW462.55 g/mol
LogP2.90
Rot. Bonds7

About 1-[2-[2-[6-(1H-indazol-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenoxy]ethyl]pyrrolidin-2-one

1-[2-[2-[6-(1H-indazol-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenoxy]ethyl]pyrrolidin-2-one (PubChem CID 132773172) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is 1-[2-[2-[6-(1H-indazol-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenoxy]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[2-[6-(1H-indazol-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
PubChem CID132773172
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name1-[2-[2-[6-(1H-indazol-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCOc1ccccc1C(=O)N1CCOCC(Cc2cccc3[nH]ncc23)C1
InChIInChI=1S/C26H30N4O4/c31-25-9-4-10-29(25)12-14-34-24-8-2-1-6-21(24)26(32)30-11-13-33-18-19(17-30)15-20-5-3-7-23-22(20)16-27-28-23/h1-3,5-8,16,19H,4,9-15,17-18H2,(H,27,28)
InChIKeyAFHLIVQUXHLVNV-UHFFFAOYSA-N
XLogP2.90
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[2-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 124990112
[(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
[6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[2-(morpholin-4-ylmethyl)phenyl]methanone
CID 132772422
1-[2-[2-[(3R)-3-(quinolin-5-ylmethyl)piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 129458474
1-[2-[2-[3-(quinolin-5-ylmethyl)piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 132773003
[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
1-[2-[2-[3-(2-methoxyphenyl)-4-methylpiperazine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 132779090
1-[2-[2-[(7S)-17-ethoxy-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-triene-9-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 110065851
1-[2-(2-acetylphenoxy)ethyl]pyrrolidin-2-one
CID 62019351
(2-anilinophenyl)-[(6S)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124945280
N-methyl-3-[(2S)-1-methyl-4-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoyl]piperazin-2-yl]benzamide
CID 124941690

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[6-(1H-indazol-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenoxy]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[2-[6-(1H-indazol-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenoxy]ethyl]pyrrolidin-2-one (CID 132773172) is 1-[2-[2-[6-(1H-indazol-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenoxy]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[2-[6-(1H-indazol-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenoxy]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[2-[6-(1H-indazol-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenoxy]ethyl]pyrrolidin-2-one is O=C1CCCN1CCOc1ccccc1C(=O)N1CCOCC(Cc2cccc3[nH]ncc23)C1.
What is the InChIKey of 1-[2-[2-[6-(1H-indazol-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenoxy]ethyl]pyrrolidin-2-one?
The InChIKey is AFHLIVQUXHLVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c31-25-9-4-10-29(25)12-14-34-24-8-2-1-6-21(24)26(32)30-11-13-33-18-19(17-30)15-20-5-3-7-23-22(20)16-27-28-23/h1-3,5-8,16,19H,4,9-15,17-18H2,(H,27,28).
What are the key properties of 1-[2-[2-[6-(1H-indazol-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenoxy]ethyl]pyrrolidin-2-one?
1-[2-[2-[6-(1H-indazol-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenoxy]ethyl]pyrrolidin-2-one has a molecular weight of 462.55 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[6-(1H-indazol-4-ylmethyl)-1,4-oxazepane-4-carbonyl]phenoxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 132773172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).