[6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone

C26H31N3O3 — CID 142504319

IUPAC[6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
SMILESCOc1ccc(C2(C(=O)N3CCOCC(Cc4cccc5[nH]ncc45)C3)CCCC2)cc1
InChIInChI=1S/C26H31N3O3/c1-31-22-9-7-21(8-10-22)26(11-2-3-12-26)25(30)29-13-14-32-18-19(17-29)15-20-5-4-6-24-23(20)16-27-28-24/h4-10,16,19H,2-3,11-15,17-18H2,1H3,(H,27,28)
InChIKeyDUYFMLONWKDSAB-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.10
Rot. Bonds5

About [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone

[6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone (PubChem CID 142504319) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone.

Molecular Properties

Compound Name[6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
PubChem CID142504319
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name[6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
SMILESCOc1ccc(C2(C(=O)N3CCOCC(Cc4cccc5[nH]ncc45)C3)CCCC2)cc1
InChIInChI=1S/C26H31N3O3/c1-31-22-9-7-21(8-10-22)26(11-2-3-12-26)25(30)29-13-14-32-18-19(17-29)15-20-5-4-6-24-23(20)16-27-28-24/h4-10,16,19H,2-3,11-15,17-18H2,1H3,(H,27,28)
InChIKeyDUYFMLONWKDSAB-UHFFFAOYSA-N
XLogP4.10
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone with MolForge

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Related Compounds

CBP/p300-IN-17
CID 142504112
9a-benzyl-6-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-8,9,9a,10-tetrahydroindeno[2,1-e]indazol-7(3H)-one
CID 16082566
2,2,2-trifluoro-1-[4-[7-(1H-indazol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
CID 59604531
1-(4-{[7-(1H-indazol-6-yl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}-phenyl)ethanone
CID 59605039
2,2,2-trifluoro-1-[4-[7-(1H-indazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
CID 59605139
N-[2-(1H-indazol-4-ylamino)-2-oxoethyl]-1-(4-methoxyphenyl)-N-methylcyclohexane-1-carboxamide
CID 142504243
[6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
CID 150100022
[6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclohexyl]methanone
CID 152013600
2-[2-formyl-4-(1H-indazol-4-yl)phenoxy]-N,N-dimethylacetamide
CID 156587568
CBP/p300-IN-18
CID 163408981
(2R)-N-(1H-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclohexanecarbonyl]pyrrolidine-2-carboxamide
CID 168279153
N-[(2R)-1-(1H-indazol-4-ylamino)-1-oxopropan-2-yl]-1-(4-methoxyphenyl)-N-methylcyclopentane-1-carboxamide
CID 168289401

Frequently Asked Questions

What is the IUPAC name of [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone?
The IUPAC name of [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone (CID 142504319) is [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone.
What is the SMILES notation for [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone?
The canonical SMILES for [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone is COc1ccc(C2(C(=O)N3CCOCC(Cc4cccc5[nH]ncc45)C3)CCCC2)cc1.
What is the InChIKey of [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone?
The InChIKey is DUYFMLONWKDSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-31-22-9-7-21(8-10-22)26(11-2-3-12-26)25(30)29-13-14-32-18-19(17-29)15-20-5-4-6-24-23(20)16-27-28-24/h4-10,16,19H,2-3,11-15,17-18H2,1H3,(H,27,28).
What are the key properties of [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone?
[6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone has a molecular weight of 433.55 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone is sourced from PubChem (CID 142504319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).