2-(2-fluorophenyl)-1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone

C17H19FN4O — CID 163336101

IUPAC2-(2-fluorophenyl)-1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone
SMILESCc1nnc2n1C[C@H]1CC[C@@H](C2)N1C(=O)Cc1ccccc1F
InChIInChI=1S/C17H19FN4O/c1-11-19-20-16-9-13-6-7-14(10-21(11)16)22(13)17(23)8-12-4-2-3-5-15(12)18/h2-5,13-14H,6-10H2,1H3/t13-,14+/m0/s1
InChIKeyGZFMOJZABKOCPE-UONOGXRCSA-N
MW314.36 g/mol
LogP1.88
Rot. Bonds2

About 2-(2-fluorophenyl)-1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone

2-(2-fluorophenyl)-1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone (PubChem CID 163336101) has the molecular formula C17H19FN4O and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone.

Molecular Properties

Compound Name2-(2-fluorophenyl)-1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone
PubChem CID163336101
Molecular FormulaC17H19FN4O
Molecular Weight314.36 g/mol
Exact Mass314.15
IUPAC Name2-(2-fluorophenyl)-1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone
SMILESCc1nnc2n1C[C@H]1CC[C@@H](C2)N1C(=O)Cc1ccccc1F
InChIInChI=1S/C17H19FN4O/c1-11-19-20-16-9-13-6-7-14(10-21(11)16)22(13)17(23)8-12-4-2-3-5-15(12)18/h2-5,13-14H,6-10H2,1H3/t13-,14+/m0/s1
InChIKeyGZFMOJZABKOCPE-UONOGXRCSA-N
XLogP1.88
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone?
The IUPAC name of 2-(2-fluorophenyl)-1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone (CID 163336101) is 2-(2-fluorophenyl)-1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone.
What is the SMILES notation for 2-(2-fluorophenyl)-1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone?
The canonical SMILES for 2-(2-fluorophenyl)-1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone is Cc1nnc2n1C[C@H]1CC[C@@H](C2)N1C(=O)Cc1ccccc1F.
What is the InChIKey of 2-(2-fluorophenyl)-1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone?
The InChIKey is GZFMOJZABKOCPE-UONOGXRCSA-N. The full InChI is InChI=1S/C17H19FN4O/c1-11-19-20-16-9-13-6-7-14(10-21(11)16)22(13)17(23)8-12-4-2-3-5-15(12)18/h2-5,13-14H,6-10H2,1H3/t13-,14+/m0/s1.
What are the key properties of 2-(2-fluorophenyl)-1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone?
2-(2-fluorophenyl)-1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone has a molecular weight of 314.36 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone is sourced from PubChem (CID 163336101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).