4-[1-(3-fluorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(4-fluorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

C46H36F2N6O4 — CID 158362106

IUPAC4-[1-(3-fluorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(4-fluorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3ccc(F)cc3)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3cccc(F)c3)c12
InChIInChI=1S/2C23H18FN3O2/c1-12-21(13(2)29-27-12)17-10-19-16(11-20(17)28-3)22-18(26-19)8-9-25-23(22)14-4-6-15(24)7-5-14;1-12-21(13(2)29-27-12)17-10-19-16(11-20(17)28-3)22-18(26-19)7-8-25-23(22)14-5-4-6-15(24)9-14/h2*4-11,26H,1-3H3
InChIKeyGTPFJSKBRPMRRO-UHFFFAOYSA-N
MW774.83 g/mol
LogP11.61
Rot. Bonds6

About 4-[1-(3-fluorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(4-fluorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

4-[1-(3-fluorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(4-fluorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 158362106) has the molecular formula C46H36F2N6O4 and a molecular weight of 774.83 g/mol. Its IUPAC name is 4-[1-(3-fluorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(4-fluorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[1-(3-fluorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(4-fluorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID158362106
Molecular FormulaC46H36F2N6O4
Molecular Weight774.83 g/mol
Exact Mass774.28
IUPAC Name4-[1-(3-fluorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(4-fluorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3ccc(F)cc3)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3cccc(F)c3)c12
InChIInChI=1S/2C23H18FN3O2/c1-12-21(13(2)29-27-12)17-10-19-16(11-20(17)28-3)22-18(26-19)8-9-25-23(22)14-4-6-15(24)7-5-14;1-12-21(13(2)29-27-12)17-10-19-16(11-20(17)28-3)22-18(26-19)7-8-25-23(22)14-5-4-6-15(24)9-14/h2*4-11,26H,1-3H3
InChIKeyGTPFJSKBRPMRRO-UHFFFAOYSA-N
XLogP11.61
TPSA127.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.83
LogP ≤ 511.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[1-(3-fluorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(4-fluorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole with MolForge

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Related Compounds

I-Bet151
CID 52912189
4-(6-Methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido(4,5-b)indol-7-yl)-3,5-dimethylisoxazole
CID 90395752
1-(3-Cyclopropyl-5-Methyl-1h-Pyrazol-4-Yl)-7-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-8-Methoxy-5h-Pyrido[4,3-B]indole
CID 77846025
4-[6-methoxy-4-(2-methyl-1H-indol-3-yl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
CID 90395619
4-[4-(5-fluoro-1H-indol-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
CID 145966193
4-[4-(5-fluoro-2-methyl-1H-indol-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
CID 145974859
7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-(pyridin-2-ylmethyl)-3H-imidazo[4,5-c]quinolin-2-one
CID 52934039
7-(3,5-dimethyl-4-isoxazolyl)-8-(methyloxy)-1-[(1S)-1-(2-pyridinyl)ethyl]-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one
CID 52934275
7-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-fluorophenyl)-8-methoxy-3H-imidazo[4,5-c]quinolin-2-one
CID 68204735
4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
CID 78322398
4-[8-methoxy-1-(1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
CID 78322399
4-(1-chloro-8-methoxy-5H-pyrido[4,3-b]indol-7-yl)-3,5-dimethylisoxazole
CID 90387467

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-fluorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(4-fluorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[1-(3-fluorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(4-fluorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (CID 158362106) is 4-[1-(3-fluorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(4-fluorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[1-(3-fluorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(4-fluorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[1-(3-fluorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(4-fluorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3ccc(F)cc3)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3cccc(F)c3)c12.
What is the InChIKey of 4-[1-(3-fluorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(4-fluorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is GTPFJSKBRPMRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H18FN3O2/c1-12-21(13(2)29-27-12)17-10-19-16(11-20(17)28-3)22-18(26-19)8-9-25-23(22)14-4-6-15(24)7-5-14;1-12-21(13(2)29-27-12)17-10-19-16(11-20(17)28-3)22-18(26-19)7-8-25-23(22)14-5-4-6-15(24)9-14/h2*4-11,26H,1-3H3.
What are the key properties of 4-[1-(3-fluorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(4-fluorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
4-[1-(3-fluorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(4-fluorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 774.83 g/mol, XLogP of 11.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-fluorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(4-fluorophenyl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 158362106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).