ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate

C31H30F2N4O3 — CID 130320026

IUPACethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate
SMILESCCOC(=O)c1ccc2c3ncc(-c4c(C)noc4C)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2n1
InChIInChI=1S/C31H30F2N4O3/c1-4-39-30(38)24-11-10-23-27-25(16-22(17-34-27)26-18(2)36-40-19(26)3)37(29(23)35-24)28(20-8-6-5-7-9-20)21-12-14-31(32,33)15-13-21/h5-11,16-17,21,28H,4,12-15H2,1-3H3
InChIKeyZVDQGVAUXZWSNY-UHFFFAOYSA-N
MW544.60 g/mol
LogP7.45
Rot. Bonds6

About ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate

ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate (PubChem CID 130320026) has the molecular formula C31H30F2N4O3 and a molecular weight of 544.60 g/mol. Its IUPAC name is ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate.

Molecular Properties

Compound Nameethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate
PubChem CID130320026
Molecular FormulaC31H30F2N4O3
Molecular Weight544.60 g/mol
Exact Mass544.23
IUPAC Nameethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate
SMILESCCOC(=O)c1ccc2c3ncc(-c4c(C)noc4C)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2n1
InChIInChI=1S/C31H30F2N4O3/c1-4-39-30(38)24-11-10-23-27-25(16-22(17-34-27)26-18(2)36-40-19(26)3)37(29(23)35-24)28(20-8-6-5-7-9-20)21-12-14-31(32,33)15-13-21/h5-11,16-17,21,28H,4,12-15H2,1-3H3
InChIKeyZVDQGVAUXZWSNY-UHFFFAOYSA-N
XLogP7.45
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate?
The IUPAC name of ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate (CID 130320026) is ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate.
What is the SMILES notation for ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate?
The canonical SMILES for ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate is CCOC(=O)c1ccc2c3ncc(-c4c(C)noc4C)cc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2n1.
What is the InChIKey of ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate?
The InChIKey is ZVDQGVAUXZWSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N4O3/c1-4-39-30(38)24-11-10-23-27-25(16-22(17-34-27)26-18(2)36-40-19(26)3)37(29(23)35-24)28(20-8-6-5-7-9-20)21-12-14-31(32,33)15-13-21/h5-11,16-17,21,28H,4,12-15H2,1-3H3.
What are the key properties of ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate?
ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate has a molecular weight of 544.60 g/mol, XLogP of 7.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate is sourced from PubChem (CID 130320026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).