ethyl 4-[(1-fluorocyclohexa-2,4-dien-1-yl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-5-carboxylate

C18H21FN2O2 — CID 67778366

IUPACethyl 4-[(1-fluorocyclohexa-2,4-dien-1-yl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-5-carboxylate
SMILESCCOC(=O)c1c2c(nn1CC1(F)C=CC=CC1)C1CCC2C1
InChIInChI=1S/C18H21FN2O2/c1-2-23-17(22)16-14-12-6-7-13(10-12)15(14)20-21(16)11-18(19)8-4-3-5-9-18/h3-5,8,12-13H,2,6-7,9-11H2,1H3
InChIKeyUOPBNXKANQDAOV-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.65
Rot. Bonds4

About ethyl 4-[(1-fluorocyclohexa-2,4-dien-1-yl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-5-carboxylate

ethyl 4-[(1-fluorocyclohexa-2,4-dien-1-yl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-5-carboxylate (PubChem CID 67778366) has the molecular formula C18H21FN2O2 and a molecular weight of 316.38 g/mol. Its IUPAC name is ethyl 4-[(1-fluorocyclohexa-2,4-dien-1-yl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1-fluorocyclohexa-2,4-dien-1-yl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-5-carboxylate
PubChem CID67778366
Molecular FormulaC18H21FN2O2
Molecular Weight316.38 g/mol
Exact Mass316.16
IUPAC Nameethyl 4-[(1-fluorocyclohexa-2,4-dien-1-yl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-5-carboxylate
SMILESCCOC(=O)c1c2c(nn1CC1(F)C=CC=CC1)C1CCC2C1
InChIInChI=1S/C18H21FN2O2/c1-2-23-17(22)16-14-12-6-7-13(10-12)15(14)20-21(16)11-18(19)8-4-3-5-9-18/h3-5,8,12-13H,2,6-7,9-11H2,1H3
InChIKeyUOPBNXKANQDAOV-UHFFFAOYSA-N
XLogP3.65
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-fluorocyclohexa-2,4-dien-1-yl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-5-carboxylate?
The IUPAC name of ethyl 4-[(1-fluorocyclohexa-2,4-dien-1-yl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-5-carboxylate (CID 67778366) is ethyl 4-[(1-fluorocyclohexa-2,4-dien-1-yl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-5-carboxylate.
What is the SMILES notation for ethyl 4-[(1-fluorocyclohexa-2,4-dien-1-yl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-5-carboxylate?
The canonical SMILES for ethyl 4-[(1-fluorocyclohexa-2,4-dien-1-yl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-5-carboxylate is CCOC(=O)c1c2c(nn1CC1(F)C=CC=CC1)C1CCC2C1.
What is the InChIKey of ethyl 4-[(1-fluorocyclohexa-2,4-dien-1-yl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-5-carboxylate?
The InChIKey is UOPBNXKANQDAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2/c1-2-23-17(22)16-14-12-6-7-13(10-12)15(14)20-21(16)11-18(19)8-4-3-5-9-18/h3-5,8,12-13H,2,6-7,9-11H2,1H3.
What are the key properties of ethyl 4-[(1-fluorocyclohexa-2,4-dien-1-yl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-5-carboxylate?
ethyl 4-[(1-fluorocyclohexa-2,4-dien-1-yl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-5-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-fluorocyclohexa-2,4-dien-1-yl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-5-carboxylate is sourced from PubChem (CID 67778366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).