1-[4-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)propan-1-one

C25H29N5O3 — CID 53182242

IUPAC1-[4-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)propan-1-one
SMILESCOc1ccccc1CCC(=O)N1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1
InChIInChI=1S/C25H29N5O3/c1-32-21-8-3-2-6-18(21)11-12-22(31)29-14-5-15-30(17-16-29)24-20(7-4-13-26-24)25-27-23(28-33-25)19-9-10-19/h2-4,6-8,13,19H,5,9-12,14-17H2,1H3
InChIKeyREPUAHMIMZEQQX-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.69
Rot. Bonds7

About 1-[4-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)propan-1-one

1-[4-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)propan-1-one (PubChem CID 53182242) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-[4-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)propan-1-one
PubChem CID53182242
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name1-[4-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)propan-1-one
SMILESCOc1ccccc1CCC(=O)N1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1
InChIInChI=1S/C25H29N5O3/c1-32-21-8-3-2-6-18(21)11-12-22(31)29-14-5-15-30(17-16-29)24-20(7-4-13-26-24)25-27-23(28-33-25)19-9-10-19/h2-4,6-8,13,19H,5,9-12,14-17H2,1H3
InChIKeyREPUAHMIMZEQQX-UHFFFAOYSA-N
XLogP3.69
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

5-[2-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-cyclopropyl-1,2,4-oxadiazole
CID 53182104
3-cyclopropyl-5-[2-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,2,4-oxadiazole
CID 53182097
3-(2-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110755813
(4-methoxyphenyl)-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 53182130
1-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperazin-1-yl]-2-phenylethanone
CID 133328444
2-(3-chloro-4-methoxyphenyl)-1-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]ethanone
CID 53121898
N-[(2-methoxyphenyl)methyl]-1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidine-4-carboxamide
CID 53365247
1-(4-cyclopentylpiperazin-1-yl)-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 18456289
1-[4-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 53134222
1-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 95758872
methyl 4-[3-(2-methoxyphenyl)propanoyl]piperazine-1-carboxylate
CID 110365875
(E)-3-(4-methoxyphenyl)-1-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]prop-2-en-1-one
CID 53121877

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[4-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)propan-1-one (CID 53182242) is 1-[4-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[4-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[4-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)propan-1-one is COc1ccccc1CCC(=O)N1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1.
What is the InChIKey of 1-[4-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)propan-1-one?
The InChIKey is REPUAHMIMZEQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-32-21-8-3-2-6-18(21)11-12-22(31)29-14-5-15-30(17-16-29)24-20(7-4-13-26-24)25-27-23(28-33-25)19-9-10-19/h2-4,6-8,13,19H,5,9-12,14-17H2,1H3.
What are the key properties of 1-[4-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)propan-1-one?
1-[4-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)propan-1-one has a molecular weight of 447.54 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)propan-1-one is sourced from PubChem (CID 53182242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).