5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-(8-fluoroquinolin-2-yl)-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole

C29H26Cl2FN3O2 — CID 175950418

IUPAC5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-(8-fluoroquinolin-2-yl)-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole
SMILESFc1cccc2ccc(C34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)nc12
InChIInChI=1S/C29H26Cl2FN3O2/c30-20-14-33-15-21(31)24(20)26-19(27(37-35-26)18-4-5-18)16-36-29-11-8-28(9-12-29,10-13-29)23-7-6-17-2-1-3-22(32)25(17)34-23/h1-3,6-7,14-15,18H,4-5,8-13,16H2
InChIKeyMXOOCWCSKUFDBS-UHFFFAOYSA-N
MW538.45 g/mol
LogP8.17
Rot. Bonds6

About 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-(8-fluoroquinolin-2-yl)-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole

5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-(8-fluoroquinolin-2-yl)-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole (PubChem CID 175950418) has the molecular formula C29H26Cl2FN3O2 and a molecular weight of 538.45 g/mol. Its IUPAC name is 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-(8-fluoroquinolin-2-yl)-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole.

Molecular Properties

Compound Name5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-(8-fluoroquinolin-2-yl)-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole
PubChem CID175950418
Molecular FormulaC29H26Cl2FN3O2
Molecular Weight538.45 g/mol
Exact Mass537.14
IUPAC Name5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-(8-fluoroquinolin-2-yl)-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole
SMILESFc1cccc2ccc(C34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)nc12
InChIInChI=1S/C29H26Cl2FN3O2/c30-20-14-33-15-21(31)24(20)26-19(27(37-35-26)18-4-5-18)16-36-29-11-8-28(9-12-29,10-13-29)23-7-6-17-2-1-3-22(32)25(17)34-23/h1-3,6-7,14-15,18H,4-5,8-13,16H2
InChIKeyMXOOCWCSKUFDBS-UHFFFAOYSA-N
XLogP8.17
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.45
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-(8-fluoroquinolin-2-yl)-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole with MolForge

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Launch Full Analysis

Related Compounds

4-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]quinolin-8-yl]morpholine
CID 175950333
5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[(4-ethenyl-1-bicyclo[2.2.2]octanyl)oxymethyl]-1,2-oxazole
CID 138584573
2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-7-carboxylic acid
CID 138602089
2-chloro-1-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanone
CID 138584936
4-[[4-[2-(7-chloroisoquinolin-1-yl)ethynyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazole
CID 175950415
5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-2-fluorobenzoic acid
CID 138602458
1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanol
CID 175987541
methyl 4-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-fluorobenzoate
CID 138585043
7-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]isoquinoline-3-carboxylic acid
CID 138602507
2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]quinazoline-6-carboxylic acid
CID 138584797
2-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-8-methoxyquinoline-6-carboxylic acid
CID 138602028
6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-ethoxy-8-fluoroquinoline-2-carboxylic acid
CID 138585139

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-(8-fluoroquinolin-2-yl)-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole?
The IUPAC name of 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-(8-fluoroquinolin-2-yl)-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole (CID 175950418) is 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-(8-fluoroquinolin-2-yl)-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole.
What is the SMILES notation for 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-(8-fluoroquinolin-2-yl)-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole?
The canonical SMILES for 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-(8-fluoroquinolin-2-yl)-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole is Fc1cccc2ccc(C34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)nc12.
What is the InChIKey of 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-(8-fluoroquinolin-2-yl)-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole?
The InChIKey is MXOOCWCSKUFDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2FN3O2/c30-20-14-33-15-21(31)24(20)26-19(27(37-35-26)18-4-5-18)16-36-29-11-8-28(9-12-29,10-13-29)23-7-6-17-2-1-3-22(32)25(17)34-23/h1-3,6-7,14-15,18H,4-5,8-13,16H2.
What are the key properties of 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-(8-fluoroquinolin-2-yl)-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole?
5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-(8-fluoroquinolin-2-yl)-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole has a molecular weight of 538.45 g/mol, XLogP of 8.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-(8-fluoroquinolin-2-yl)-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole is sourced from PubChem (CID 175950418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).