[(4R)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone

C27H34N4O3 — CID 124946567

IUPAC[(4R)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
SMILESO=C(c1cccc(OCCN2CCOCC2)c1)N1CCC[C@H](Cc2ccc3[nH]ncc3c2)CC1
InChIInChI=1S/C27H34N4O3/c32-27(23-4-1-5-25(19-23)34-16-13-30-11-14-33-15-12-30)31-9-2-3-21(8-10-31)17-22-6-7-26-24(18-22)20-28-29-26/h1,4-7,18-21H,2-3,8-17H2,(H,28,29)/t21-/m0/s1
InChIKeyBZBQFRXKYZHOMU-NRFANRHFSA-N
MW462.59 g/mol
LogP3.76
Rot. Bonds7

About [(4R)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone

[(4R)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone (PubChem CID 124946567) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is [(4R)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(4R)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
PubChem CID124946567
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name[(4R)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
SMILESO=C(c1cccc(OCCN2CCOCC2)c1)N1CCC[C@H](Cc2ccc3[nH]ncc3c2)CC1
InChIInChI=1S/C27H34N4O3/c32-27(23-4-1-5-25(19-23)34-16-13-30-11-14-33-15-12-30)31-9-2-3-21(8-10-31)17-22-6-7-26-24(18-22)20-28-29-26/h1,4-7,18-21H,2-3,8-17H2,(H,28,29)/t21-/m0/s1
InChIKeyBZBQFRXKYZHOMU-NRFANRHFSA-N
XLogP3.76
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4R)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone with MolForge

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Related Compounds

[4-(isoquinolin-6-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 132773480
1-[(4S)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-2-(oxan-4-yl)ethanone
CID 125016324
[(4R)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 125003659
[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 124975681
[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 110150622
[4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]methanone
CID 110150276
1-[2-[3-[4-(quinolin-6-ylmethyl)piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 129458822
N-[2-[3-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]ethyl]acetamide
CID 59159156
2-[3-[[(3S)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetamide
CID 59159110
3-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid
CID 158919158
[6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 132773225
(4-benzylpiperidin-1-yl)-(1H-indazol-6-yl)methanone
CID 46341627

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone?
The IUPAC name of [(4R)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone (CID 124946567) is [(4R)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone.
What is the SMILES notation for [(4R)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone?
The canonical SMILES for [(4R)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone is O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC[C@H](Cc2ccc3[nH]ncc3c2)CC1.
What is the InChIKey of [(4R)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone?
The InChIKey is BZBQFRXKYZHOMU-NRFANRHFSA-N. The full InChI is InChI=1S/C27H34N4O3/c32-27(23-4-1-5-25(19-23)34-16-13-30-11-14-33-15-12-30)31-9-2-3-21(8-10-31)17-22-6-7-26-24(18-22)20-28-29-26/h1,4-7,18-21H,2-3,8-17H2,(H,28,29)/t21-/m0/s1.
What are the key properties of [(4R)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone?
[(4R)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone has a molecular weight of 462.59 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[3-(2-morpholin-4-ylethoxy)phenyl]methanone is sourced from PubChem (CID 124946567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).