2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol

C31H32FN3O3 — CID 122688389

IUPAC2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
SMILESCc1noc(C)c1-c1cc2c(cc1F)c1ncc(C(C)(C)O)cc1n2[C@H](c1ccccc1)C1CCOCC1
InChIInChI=1S/C31H32FN3O3/c1-18-28(19(2)38-34-18)23-16-26-24(15-25(23)32)29-27(14-22(17-33-29)31(3,4)36)35(26)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/t30-/m1/s1
InChIKeyDAQLHJDJDCDNQT-SSEXGKCCSA-N
MW513.61 g/mol
LogP6.84
Rot. Bonds5

About 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol

2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol (PubChem CID 122688389) 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)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
PubChem CID122688389
Molecular FormulaC31H32FN3O3
Molecular Weight513.61 g/mol
Exact Mass513.24
IUPAC Name2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
SMILESCc1noc(C)c1-c1cc2c(cc1F)c1ncc(C(C)(C)O)cc1n2[C@H](c1ccccc1)C1CCOCC1
InChIInChI=1S/C31H32FN3O3/c1-18-28(19(2)38-34-18)23-16-26-24(15-25(23)32)29-27(14-22(17-33-29)31(3,4)36)35(26)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/t30-/m1/s1
InChIKeyDAQLHJDJDCDNQT-SSEXGKCCSA-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

Analyze 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
The IUPAC name of 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol (CID 122688389) is 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol.
What is the SMILES notation for 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
The canonical SMILES for 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol is Cc1noc(C)c1-c1cc2c(cc1F)c1ncc(C(C)(C)O)cc1n2[C@H](c1ccccc1)C1CCOCC1.
What is the InChIKey of 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
The InChIKey is DAQLHJDJDCDNQT-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H32FN3O3/c1-18-28(19(2)38-34-18)23-16-26-24(15-25(23)32)29-27(14-22(17-33-29)31(3,4)36)35(26)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/t30-/m1/s1.
What are the key properties of 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-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)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol is sourced from PubChem (CID 122688389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).