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;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-carboxylic acid

C48H46F2N4O4 — CID 161267888

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;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-carboxylic acid
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1C(=O)O)CCCc1cccnc1-2.CCOC(=O)c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCCc1cccnc1-2
InChIInChI=1S/C25H25FN2O2.C23H21FN2O2/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;1-13(2)20-19(23(27)28)18(14-8-10-16(24)11-9-14)17-7-3-5-15-6-4-12-25-21(15)22(17)26-20/h6,8,10-15H,4-5,7,9H2,1-3H3;4,6,8-13H,3,5,7H2,1-2H3,(H,27,28)
InChIKeyVDKSFFUZWYPKIB-UHFFFAOYSA-N
MW780.92 g/mol
LogP11.00
Rot. Bonds7

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;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-carboxylic acid

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;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-carboxylic acid (PubChem CID 161267888) has the molecular formula C48H46F2N4O4 and a molecular weight of 780.92 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;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-carboxylic acid.

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;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-carboxylic acid
PubChem CID161267888
Molecular FormulaC48H46F2N4O4
Molecular Weight780.92 g/mol
Exact Mass780.35
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;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-carboxylic acid
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1C(=O)O)CCCc1cccnc1-2.CCOC(=O)c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCCc1cccnc1-2
InChIInChI=1S/C25H25FN2O2.C23H21FN2O2/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;1-13(2)20-19(23(27)28)18(14-8-10-16(24)11-9-14)17-7-3-5-15-6-4-12-25-21(15)22(17)26-20/h6,8,10-15H,4-5,7,9H2,1-3H3;4,6,8-13H,3,5,7H2,1-2H3,(H,27,28)
InChIKeyVDKSFFUZWYPKIB-UHFFFAOYSA-N
XLogP11.00
TPSA115.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.92
LogP ≤ 511.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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;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-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

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CID 118746851
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-carboxylic acid
CID 58992756
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
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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;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-carboxylic acid?
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;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-carboxylic acid (CID 161267888) 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;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-carboxylic acid.
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;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-carboxylic acid?
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;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-carboxylic acid is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C(=O)O)CCCc1cccnc1-2.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;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-carboxylic acid?
The InChIKey is VDKSFFUZWYPKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O2.C23H21FN2O2/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;1-13(2)20-19(23(27)28)18(14-8-10-16(24)11-9-14)17-7-3-5-15-6-4-12-25-21(15)22(17)26-20/h6,8,10-15H,4-5,7,9H2,1-3H3;4,6,8-13H,3,5,7H2,1-2H3,(H,27,28).
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;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-carboxylic acid?
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;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-carboxylic acid has a molecular weight of 780.92 g/mol, XLogP of 11.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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;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-carboxylic acid is sourced from PubChem (CID 161267888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).