2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol

C30H31FN4O3 — CID 122686331

IUPAC2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol
SMILESCc1noc(C)c1-c1cnc2c3cnc(C(C)(C)O)cc3n([C@H](c3ccc(F)cc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H31FN4O3/c1-17-27(18(2)38-34-17)21-13-25-28(33-15-21)23-16-32-26(30(3,4)36)14-24(23)35(25)29(20-9-11-37-12-10-20)19-5-7-22(31)8-6-19/h5-8,13-16,20,29,36H,9-12H2,1-4H3/t29-/m1/s1
InChIKeyPABZFWUUVJIXIO-GDLZYMKVSA-N
MW514.60 g/mol
LogP6.24
Rot. Bonds5

About 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol

2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol (PubChem CID 122686331) has the molecular formula C30H31FN4O3 and a molecular weight of 514.60 g/mol. Its IUPAC name is 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol
PubChem CID122686331
Molecular FormulaC30H31FN4O3
Molecular Weight514.60 g/mol
Exact Mass514.24
IUPAC Name2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol
SMILESCc1noc(C)c1-c1cnc2c3cnc(C(C)(C)O)cc3n([C@H](c3ccc(F)cc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H31FN4O3/c1-17-27(18(2)38-34-17)21-13-25-28(33-15-21)23-16-32-26(30(3,4)36)14-24(23)35(25)29(20-9-11-37-12-10-20)19-5-7-22(31)8-6-19/h5-8,13-16,20,29,36H,9-12H2,1-4H3/t29-/m1/s1
InChIKeyPABZFWUUVJIXIO-GDLZYMKVSA-N
XLogP6.24
TPSA86.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol?
The IUPAC name of 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol (CID 122686331) is 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol.
What is the SMILES notation for 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol?
The canonical SMILES for 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol is Cc1noc(C)c1-c1cnc2c3cnc(C(C)(C)O)cc3n([C@H](c3ccc(F)cc3)C3CCOCC3)c2c1.
What is the InChIKey of 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol?
The InChIKey is PABZFWUUVJIXIO-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H31FN4O3/c1-17-27(18(2)38-34-17)21-13-25-28(33-15-21)23-16-32-26(30(3,4)36)14-24(23)35(25)29(20-9-11-37-12-10-20)19-5-7-22(31)8-6-19/h5-8,13-16,20,29,36H,9-12H2,1-4H3/t29-/m1/s1.
What are the key properties of 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol?
2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol has a molecular weight of 514.60 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol is sourced from PubChem (CID 122686331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).