N-[2-(4-fluorophenyl)ethyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

C16H16FN3O — CID 123525050

IUPACN-[2-(4-fluorophenyl)ethyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)c1n[nH]c2c1CC1CC21
InChIInChI=1S/C16H16FN3O/c17-11-3-1-9(2-4-11)5-6-18-16(21)15-13-8-10-7-12(10)14(13)19-20-15/h1-4,10,12H,5-8H2,(H,18,21)(H,19,20)
InChIKeyPFFOIKBEBZEHGX-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.18
Rot. Bonds4

About N-[2-(4-fluorophenyl)ethyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

N-[2-(4-fluorophenyl)ethyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (PubChem CID 123525050) has the molecular formula C16H16FN3O and a molecular weight of 285.32 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
PubChem CID123525050
Molecular FormulaC16H16FN3O
Molecular Weight285.32 g/mol
Exact Mass285.13
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)c1n[nH]c2c1CC1CC21
InChIInChI=1S/C16H16FN3O/c17-11-3-1-9(2-4-11)5-6-18-16(21)15-13-8-10-7-12(10)14(13)19-20-15/h1-4,10,12H,5-8H2,(H,18,21)(H,19,20)
InChIKeyPFFOIKBEBZEHGX-UHFFFAOYSA-N
XLogP2.18
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (CID 123525050) is N-[2-(4-fluorophenyl)ethyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is O=C(NCCc1ccc(F)cc1)c1n[nH]c2c1CC1CC21.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The InChIKey is PFFOIKBEBZEHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O/c17-11-3-1-9(2-4-11)5-6-18-16(21)15-13-8-10-7-12(10)14(13)19-20-15/h1-4,10,12H,5-8H2,(H,18,21)(H,19,20).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
N-[2-(4-fluorophenyl)ethyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide has a molecular weight of 285.32 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is sourced from PubChem (CID 123525050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).