(1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid

C15H12F2N2O2 — CID 69246902

IUPAC(1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(F)cc2F)c2c1[C@@H]1CC[C@H]2C1
InChIInChI=1S/C15H12F2N2O2/c16-9-3-4-11(10(17)6-9)19-14-8-2-1-7(5-8)12(14)13(18-19)15(20)21/h3-4,6-8H,1-2,5H2,(H,20,21)/t7-,8+/m1/s1
InChIKeyDVMBPUPTWMWMQO-SFYZADRCSA-N
MW290.27 g/mol
LogP3.21
Rot. Bonds2

About (1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid

(1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid (PubChem CID 69246902) has the molecular formula C15H12F2N2O2 and a molecular weight of 290.27 g/mol. Its IUPAC name is (1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid.

Molecular Properties

Compound Name(1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid
PubChem CID69246902
Molecular FormulaC15H12F2N2O2
Molecular Weight290.27 g/mol
Exact Mass290.09
IUPAC Name(1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(F)cc2F)c2c1[C@@H]1CC[C@H]2C1
InChIInChI=1S/C15H12F2N2O2/c16-9-3-4-11(10(17)6-9)19-14-8-2-1-7(5-8)12(14)13(18-19)15(20)21/h3-4,6-8H,1-2,5H2,(H,20,21)/t7-,8+/m1/s1
InChIKeyDVMBPUPTWMWMQO-SFYZADRCSA-N
XLogP3.21
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid?
The IUPAC name of (1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid (CID 69246902) is (1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid.
What is the SMILES notation for (1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid?
The canonical SMILES for (1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid is O=C(O)c1nn(-c2ccc(F)cc2F)c2c1[C@@H]1CC[C@H]2C1.
What is the InChIKey of (1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid?
The InChIKey is DVMBPUPTWMWMQO-SFYZADRCSA-N. The full InChI is InChI=1S/C15H12F2N2O2/c16-9-3-4-11(10(17)6-9)19-14-8-2-1-7(5-8)12(14)13(18-19)15(20)21/h3-4,6-8H,1-2,5H2,(H,20,21)/t7-,8+/m1/s1.
What are the key properties of (1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid?
(1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid has a molecular weight of 290.27 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid is sourced from PubChem (CID 69246902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).