(1R,9S)-12-[2-(2-fluorophenyl)acetyl]-5-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one

C20H25FN4O2 — CID 163336519

IUPAC(1R,9S)-12-[2-(2-fluorophenyl)acetyl]-5-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one
SMILESCC(C)Cn1nc2n(c1=O)C[C@H]1CC[C@@H](C2)N1C(=O)Cc1ccccc1F
InChIInChI=1S/C20H25FN4O2/c1-13(2)11-24-20(27)23-12-16-8-7-15(10-18(23)22-24)25(16)19(26)9-14-5-3-4-6-17(14)21/h3-6,13,15-16H,7-12H2,1-2H3/t15-,16+/m0/s1
InChIKeyYUOLGWZAEOHJGO-JKSUJKDBSA-N
MW372.44 g/mol
LogP2.00
Rot. Bonds4

About (1R,9S)-12-[2-(2-fluorophenyl)acetyl]-5-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one

(1R,9S)-12-[2-(2-fluorophenyl)acetyl]-5-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one (PubChem CID 163336519) has the molecular formula C20H25FN4O2 and a molecular weight of 372.44 g/mol. Its IUPAC name is (1R,9S)-12-[2-(2-fluorophenyl)acetyl]-5-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one.

Molecular Properties

Compound Name(1R,9S)-12-[2-(2-fluorophenyl)acetyl]-5-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one
PubChem CID163336519
Molecular FormulaC20H25FN4O2
Molecular Weight372.44 g/mol
Exact Mass372.20
IUPAC Name(1R,9S)-12-[2-(2-fluorophenyl)acetyl]-5-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one
SMILESCC(C)Cn1nc2n(c1=O)C[C@H]1CC[C@@H](C2)N1C(=O)Cc1ccccc1F
InChIInChI=1S/C20H25FN4O2/c1-13(2)11-24-20(27)23-12-16-8-7-15(10-18(23)22-24)25(16)19(26)9-14-5-3-4-6-17(14)21/h3-6,13,15-16H,7-12H2,1-2H3/t15-,16+/m0/s1
InChIKeyYUOLGWZAEOHJGO-JKSUJKDBSA-N
XLogP2.00
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-12-[2-(2-fluorophenyl)acetyl]-5-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one with MolForge

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Related Compounds

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
1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-fluorophenyl)ethanone
CID 63762253
2-(2-fluorophenyl)-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 60590521
2-(2-fluorophenyl)-1-(3,4,5-trimethylpiperazin-1-yl)ethanone
CID 110662366
(2R)-2-amino-1-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119306879
1-(4-amino-3-methylpiperidin-1-yl)-2-(2-fluorophenyl)ethanone;hydrochloride
CID 119260930
2-(2-methylphenyl)-1-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone
CID 163337193
5-amino-1-(2-fluorophenyl)-3-methylpentan-2-one
CID 116594933
2-(2-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119260723
2-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]isoindole-1,3-dione
CID 113082538
2-(3-cyclopropyl-6-oxopyridazin-1-yl)-N-[(2-fluorophenyl)methyl]propanamide
CID 122246447
1-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]propan-1-one
CID 112536906

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-12-[2-(2-fluorophenyl)acetyl]-5-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one?
The IUPAC name of (1R,9S)-12-[2-(2-fluorophenyl)acetyl]-5-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one (CID 163336519) is (1R,9S)-12-[2-(2-fluorophenyl)acetyl]-5-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one.
What is the SMILES notation for (1R,9S)-12-[2-(2-fluorophenyl)acetyl]-5-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one?
The canonical SMILES for (1R,9S)-12-[2-(2-fluorophenyl)acetyl]-5-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one is CC(C)Cn1nc2n(c1=O)C[C@H]1CC[C@@H](C2)N1C(=O)Cc1ccccc1F.
What is the InChIKey of (1R,9S)-12-[2-(2-fluorophenyl)acetyl]-5-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one?
The InChIKey is YUOLGWZAEOHJGO-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H25FN4O2/c1-13(2)11-24-20(27)23-12-16-8-7-15(10-18(23)22-24)25(16)19(26)9-14-5-3-4-6-17(14)21/h3-6,13,15-16H,7-12H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (1R,9S)-12-[2-(2-fluorophenyl)acetyl]-5-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one?
(1R,9S)-12-[2-(2-fluorophenyl)acetyl]-5-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one has a molecular weight of 372.44 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-12-[2-(2-fluorophenyl)acetyl]-5-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodec-6-en-4-one is sourced from PubChem (CID 163336519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).