ethyl 6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carboxylate

C25H25FN2O2 — CID 58992800

IUPACethyl 6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carboxylate
SMILESCCOC(=O)c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCCc1cccnc1-2
InChIInChI=1S/C25H25FN2O2/c1-4-30-25(29)21-20(16-10-12-18(26)13-11-16)19-9-5-7-17-8-6-14-27-23(17)24(19)28-22(21)15(2)3/h6,8,10-15H,4-5,7,9H2,1-3H3
InChIKeyYNCMNPYXYVBFRA-UHFFFAOYSA-N
MW404.49 g/mol
LogP5.74
Rot. Bonds4

About ethyl 6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carboxylate

ethyl 6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carboxylate (PubChem CID 58992800) has the molecular formula C25H25FN2O2 and a molecular weight of 404.49 g/mol. Its IUPAC name is ethyl 6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carboxylate
PubChem CID58992800
Molecular FormulaC25H25FN2O2
Molecular Weight404.49 g/mol
Exact Mass404.19
IUPAC Nameethyl 6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carboxylate
SMILESCCOC(=O)c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCCc1cccnc1-2
InChIInChI=1S/C25H25FN2O2/c1-4-30-25(29)21-20(16-10-12-18(26)13-11-16)19-9-5-7-17-8-6-14-27-23(17)24(19)28-22(21)15(2)3/h6,8,10-15H,4-5,7,9H2,1-3H3
InChIKeyYNCMNPYXYVBFRA-UHFFFAOYSA-N
XLogP5.74
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carboxylate with MolForge

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Related Compounds

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CID 45271771
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CID 13129505
CID 13129505

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carboxylate?
The IUPAC name of ethyl 6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carboxylate (CID 58992800) is ethyl 6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carboxylate.
What is the SMILES notation for ethyl 6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carboxylate?
The canonical SMILES for ethyl 6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carboxylate is CCOC(=O)c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCCc1cccnc1-2.
What is the InChIKey of ethyl 6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carboxylate?
The InChIKey is YNCMNPYXYVBFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O2/c1-4-30-25(29)21-20(16-10-12-18(26)13-11-16)19-9-5-7-17-8-6-14-27-23(17)24(19)28-22(21)15(2)3/h6,8,10-15H,4-5,7,9H2,1-3H3.
What are the key properties of ethyl 6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carboxylate?
ethyl 6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carboxylate has a molecular weight of 404.49 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carboxylate is sourced from PubChem (CID 58992800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).