4-[4-[[4,6-dichloro-2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2-oxazole

C28H33Cl2N3O3 — CID 76775247

IUPAC4-[4-[[4,6-dichloro-2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2-oxazole
SMILESCOCCN1CCCN(C2Cc3c(Cl)cc(Cl)cc3C2Oc2ccc(-c3c(C)noc3C)cc2)CC1
InChIInChI=1S/C28H33Cl2N3O3/c1-18-27(19(2)36-31-18)20-5-7-22(8-6-20)35-28-24-15-21(29)16-25(30)23(24)17-26(28)33-10-4-9-32(11-12-33)13-14-34-3/h5-8,15-16,26,28H,4,9-14,17H2,1-3H3
InChIKeyQYJZHGTTZMVIDY-UHFFFAOYSA-N
MW530.50 g/mol
LogP5.96
Rot. Bonds7

About 4-[4-[[4,6-dichloro-2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2-oxazole

4-[4-[[4,6-dichloro-2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 76775247) has the molecular formula C28H33Cl2N3O3 and a molecular weight of 530.50 g/mol. Its IUPAC name is 4-[4-[[4,6-dichloro-2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[4-[[4,6-dichloro-2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2-oxazole
PubChem CID76775247
Molecular FormulaC28H33Cl2N3O3
Molecular Weight530.50 g/mol
Exact Mass529.19
IUPAC Name4-[4-[[4,6-dichloro-2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2-oxazole
SMILESCOCCN1CCCN(C2Cc3c(Cl)cc(Cl)cc3C2Oc2ccc(-c3c(C)noc3C)cc2)CC1
InChIInChI=1S/C28H33Cl2N3O3/c1-18-27(19(2)36-31-18)20-5-7-22(8-6-20)35-28-24-15-21(29)16-25(30)23(24)17-26(28)33-10-4-9-32(11-12-33)13-14-34-3/h5-8,15-16,26,28H,4,9-14,17H2,1-3H3
InChIKeyQYJZHGTTZMVIDY-UHFFFAOYSA-N
XLogP5.96
TPSA50.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.50
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-[[4,6-dichloro-2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2-oxazole with MolForge

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Related Compounds

(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 58394109
1-[4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]-1,4-diazepane
CID 76775018
(3R)-1-[(1R,2R)-4,6-dichloro-1-phenoxy-2,3-dihydro-1H-inden-2-yl]piperidin-3-amine
CID 58393865
1-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperazine
CID 76774907
1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 67337392
1-[4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-3-methylsulfonylpyrrolidine
CID 76775046
2-[4-[[(1S,2R)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-4-ethyl-5-methyl-1,2,4-triazol-3-one
CID 67311187
1-[(1S,2S)-4,6-dichloro-1-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 67310643
4-[[(1S,2R)-4,6-dichloro-2-(4,4-difluoropiperidin-1-yl)-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide
CID 67310462
8-[[2-(azetidin-1-yl)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-5-fluoroquinoline
CID 67311113
5-[(1R,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 67310894
(3R)-1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]-3-methylpiperazine
CID 58393941

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4,6-dichloro-2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[4-[[4,6-dichloro-2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2-oxazole (CID 76775247) is 4-[4-[[4,6-dichloro-2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[4-[[4,6-dichloro-2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[4-[[4,6-dichloro-2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2-oxazole is COCCN1CCCN(C2Cc3c(Cl)cc(Cl)cc3C2Oc2ccc(-c3c(C)noc3C)cc2)CC1.
What is the InChIKey of 4-[4-[[4,6-dichloro-2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is QYJZHGTTZMVIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2N3O3/c1-18-27(19(2)36-31-18)20-5-7-22(8-6-20)35-28-24-15-21(29)16-25(30)23(24)17-26(28)33-10-4-9-32(11-12-33)13-14-34-3/h5-8,15-16,26,28H,4,9-14,17H2,1-3H3.
What are the key properties of 4-[4-[[4,6-dichloro-2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2-oxazole?
4-[4-[[4,6-dichloro-2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 530.50 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4,6-dichloro-2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 76775247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).