2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-9-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[4,3-b]indol-3-yl]propan-2-ol

C31H32FN3O3 — CID 130320028

IUPAC2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-9-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[4,3-b]indol-3-yl]propan-2-ol
SMILESCc1noc(C)c1-c1cc(F)c2c3cnc(C(C)(C)O)cc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H32FN3O3/c1-18-28(19(2)38-34-18)22-14-24(32)29-23-17-33-27(31(3,4)36)16-25(23)35(26(29)15-22)30(20-8-6-5-7-9-20)21-10-12-37-13-11-21/h5-9,14-17,21,30,36H,10-13H2,1-4H3
InChIKeyKJMLWPYFPBKTHW-UHFFFAOYSA-N
MW513.61 g/mol
LogP6.84
Rot. Bonds5

About 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-9-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[4,3-b]indol-3-yl]propan-2-ol

2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-9-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[4,3-b]indol-3-yl]propan-2-ol (PubChem CID 130320028) has the molecular formula C31H32FN3O3 and a molecular weight of 513.61 g/mol. Its IUPAC name is 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-9-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[4,3-b]indol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-9-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[4,3-b]indol-3-yl]propan-2-ol
PubChem CID130320028
Molecular FormulaC31H32FN3O3
Molecular Weight513.61 g/mol
Exact Mass513.24
IUPAC Name2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-9-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[4,3-b]indol-3-yl]propan-2-ol
SMILESCc1noc(C)c1-c1cc(F)c2c3cnc(C(C)(C)O)cc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H32FN3O3/c1-18-28(19(2)38-34-18)22-14-24(32)29-23-17-33-27(31(3,4)36)16-25(23)35(26(29)15-22)30(20-8-6-5-7-9-20)21-10-12-37-13-11-21/h5-9,14-17,21,30,36H,10-13H2,1-4H3
InChIKeyKJMLWPYFPBKTHW-UHFFFAOYSA-N
XLogP6.84
TPSA73.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.61
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-9-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[4,3-b]indol-3-yl]propan-2-ol?
The IUPAC name of 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-9-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[4,3-b]indol-3-yl]propan-2-ol (CID 130320028) is 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-9-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[4,3-b]indol-3-yl]propan-2-ol.
What is the SMILES notation for 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-9-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[4,3-b]indol-3-yl]propan-2-ol?
The canonical SMILES for 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-9-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[4,3-b]indol-3-yl]propan-2-ol is Cc1noc(C)c1-c1cc(F)c2c3cnc(C(C)(C)O)cc3n(C(c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-9-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[4,3-b]indol-3-yl]propan-2-ol?
The InChIKey is KJMLWPYFPBKTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O3/c1-18-28(19(2)38-34-18)22-14-24(32)29-23-17-33-27(31(3,4)36)16-25(23)35(26(29)15-22)30(20-8-6-5-7-9-20)21-10-12-37-13-11-21/h5-9,14-17,21,30,36H,10-13H2,1-4H3.
What are the key properties of 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-9-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[4,3-b]indol-3-yl]propan-2-ol?
2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-9-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[4,3-b]indol-3-yl]propan-2-ol has a molecular weight of 513.61 g/mol, XLogP of 6.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-9-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[4,3-b]indol-3-yl]propan-2-ol is sourced from PubChem (CID 130320028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).