[(4R)-4-(1H-indazol-4-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]methanone

C28H30N4O3 — CID 125009680

IUPAC[(4R)-4-(1H-indazol-4-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]methanone
SMILESCOc1ccc(C(=O)N2CCC[C@H](Cc3cccc4[nH]ncc34)CC2)cc1OCc1ccccn1
InChIInChI=1S/C28H30N4O3/c1-34-26-11-10-22(17-27(26)35-19-23-8-2-3-13-29-23)28(33)32-14-5-6-20(12-15-32)16-21-7-4-9-25-24(21)18-30-31-25/h2-4,7-11,13,17-18,20H,5-6,12,14-16,19H2,1H3,(H,30,31)/t20-/m0/s1
InChIKeyVDZYPPBTKVVCHK-FQEVSTJZSA-N
MW470.57 g/mol
LogP5.03
Rot. Bonds7

About [(4R)-4-(1H-indazol-4-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]methanone

[(4R)-4-(1H-indazol-4-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]methanone (PubChem CID 125009680) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is [(4R)-4-(1H-indazol-4-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(4R)-4-(1H-indazol-4-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]methanone
PubChem CID125009680
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name[(4R)-4-(1H-indazol-4-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]methanone
SMILESCOc1ccc(C(=O)N2CCC[C@H](Cc3cccc4[nH]ncc34)CC2)cc1OCc1ccccn1
InChIInChI=1S/C28H30N4O3/c1-34-26-11-10-22(17-27(26)35-19-23-8-2-3-13-29-23)28(33)32-14-5-6-20(12-15-32)16-21-7-4-9-25-24(21)18-30-31-25/h2-4,7-11,13,17-18,20H,5-6,12,14-16,19H2,1H3,(H,30,31)/t20-/m0/s1
InChIKeyVDZYPPBTKVVCHK-FQEVSTJZSA-N
XLogP5.03
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4R)-4-(1H-indazol-4-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]methanone
CID 132780045
[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)azepan-1-yl]methanone
CID 125023205
[(4R)-4-(imidazo[1,2-a]pyridin-8-ylmethyl)azepan-1-yl]-[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methanone
CID 124987598
(3-methoxyphenyl)-[(3R)-3-(pyridin-2-ylmethyl)piperidin-1-yl]methanone
CID 124968475
(4-methoxy-3-prop-2-enylphenyl)-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone
CID 91781151
methyl 4-[4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]benzoate
CID 122137060
[4-(1H-indazol-5-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]methanone
CID 110150276
N-[1-[(4R)-4-(1H-indazol-4-ylmethyl)azepan-1-yl]-2-methyl-1-oxopropan-2-yl]-2-phenoxyacetamide
CID 124999532
[3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone
CID 124955152
2-(2-methoxyphenyl)-1-[3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 175652372
(4-ethylphenyl)-[4-(pyridin-2-ylmethyl)piperidin-1-yl]methanone
CID 121451736
[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]-[(6R)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125008325

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-(1H-indazol-4-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]methanone?
The IUPAC name of [(4R)-4-(1H-indazol-4-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]methanone (CID 125009680) is [(4R)-4-(1H-indazol-4-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]methanone.
What is the SMILES notation for [(4R)-4-(1H-indazol-4-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]methanone?
The canonical SMILES for [(4R)-4-(1H-indazol-4-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]methanone is COc1ccc(C(=O)N2CCC[C@H](Cc3cccc4[nH]ncc34)CC2)cc1OCc1ccccn1.
What is the InChIKey of [(4R)-4-(1H-indazol-4-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]methanone?
The InChIKey is VDZYPPBTKVVCHK-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-34-26-11-10-22(17-27(26)35-19-23-8-2-3-13-29-23)28(33)32-14-5-6-20(12-15-32)16-21-7-4-9-25-24(21)18-30-31-25/h2-4,7-11,13,17-18,20H,5-6,12,14-16,19H2,1H3,(H,30,31)/t20-/m0/s1.
What are the key properties of [(4R)-4-(1H-indazol-4-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]methanone?
[(4R)-4-(1H-indazol-4-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]methanone has a molecular weight of 470.57 g/mol, XLogP of 5.03, 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-4-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]methanone is sourced from PubChem (CID 125009680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).