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

C16H15F2N3O — CID 140527099

IUPACmethyl (1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboximidate
SMILES[H]/N=C(\OC)c1nn(-c2ccc(F)cc2F)c2c1[C@@H]1CC[C@H]2C1
InChIInChI=1S/C16H15F2N3O/c1-22-16(19)14-13-8-2-3-9(6-8)15(13)21(20-14)12-5-4-10(17)7-11(12)18/h4-5,7-9,19H,2-3,6H2,1H3/b19-16-/t8-,9+/m1/s1
InChIKeyLPUKCVTZHXQXPG-UNOMVFTKSA-N
MW303.31 g/mol
LogP3.49
Rot. Bonds2

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

methyl (1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboximidate (PubChem CID 140527099) has the molecular formula C16H15F2N3O and a molecular weight of 303.31 g/mol. Its IUPAC name is methyl (1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboximidate.

Molecular Properties

Compound Namemethyl (1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboximidate
PubChem CID140527099
Molecular FormulaC16H15F2N3O
Molecular Weight303.31 g/mol
Exact Mass303.12
IUPAC Namemethyl (1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboximidate
SMILES[H]/N=C(\OC)c1nn(-c2ccc(F)cc2F)c2c1[C@@H]1CC[C@H]2C1
InChIInChI=1S/C16H15F2N3O/c1-22-16(19)14-13-8-2-3-9(6-8)15(13)21(20-14)12-5-4-10(17)7-11(12)18/h4-5,7-9,19H,2-3,6H2,1H3/b19-16-/t8-,9+/m1/s1
InChIKeyLPUKCVTZHXQXPG-UNOMVFTKSA-N
XLogP3.49
TPSA50.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboximidate?
The IUPAC name of methyl (1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboximidate (CID 140527099) is methyl (1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboximidate.
What is the SMILES notation for methyl (1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboximidate?
The canonical SMILES for methyl (1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboximidate is [H]/N=C(\OC)c1nn(-c2ccc(F)cc2F)c2c1[C@@H]1CC[C@H]2C1.
What is the InChIKey of methyl (1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboximidate?
The InChIKey is LPUKCVTZHXQXPG-UNOMVFTKSA-N. The full InChI is InChI=1S/C16H15F2N3O/c1-22-16(19)14-13-8-2-3-9(6-8)15(13)21(20-14)12-5-4-10(17)7-11(12)18/h4-5,7-9,19H,2-3,6H2,1H3/b19-16-/t8-,9+/m1/s1.
What are the key properties of methyl (1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboximidate?
methyl (1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboximidate has a molecular weight of 303.31 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboximidate is sourced from PubChem (CID 140527099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).