(2R,6R)-4-[(2-fluorophenyl)methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene

C16H19FN4 — CID 92565928

IUPAC(2R,6R)-4-[(2-fluorophenyl)methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESCc1nnc2n1[C@H]1CN(Cc3ccccc3F)C[C@H]1CC2
InChIInChI=1S/C16H19FN4/c1-11-18-19-16-7-6-13-9-20(10-15(13)21(11)16)8-12-4-2-3-5-14(12)17/h2-5,13,15H,6-10H2,1H3/t13-,15+/m1/s1
InChIKeyVEEFAYMXOGETNA-HIFRSBDPSA-N
MW286.35 g/mol
LogP2.34
Rot. Bonds2

About (2R,6R)-4-[(2-fluorophenyl)methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene

(2R,6R)-4-[(2-fluorophenyl)methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (PubChem CID 92565928) has the molecular formula C16H19FN4 and a molecular weight of 286.35 g/mol. Its IUPAC name is (2R,6R)-4-[(2-fluorophenyl)methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.

Molecular Properties

Compound Name(2R,6R)-4-[(2-fluorophenyl)methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
PubChem CID92565928
Molecular FormulaC16H19FN4
Molecular Weight286.35 g/mol
Exact Mass286.16
IUPAC Name(2R,6R)-4-[(2-fluorophenyl)methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESCc1nnc2n1[C@H]1CN(Cc3ccccc3F)C[C@H]1CC2
InChIInChI=1S/C16H19FN4/c1-11-18-19-16-7-6-13-9-20(10-15(13)21(11)16)8-12-4-2-3-5-14(12)17/h2-5,13,15H,6-10H2,1H3/t13-,15+/m1/s1
InChIKeyVEEFAYMXOGETNA-HIFRSBDPSA-N
XLogP2.34
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,6R)-12-methyl-4-(thiophen-2-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 92565931
(2R,6R)-12-methyl-4-[(3-methylphenyl)methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 92560886
(2R,6R)-4-(cyclohexylmethyl)-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 92565924
3,4-diethyl-1-[(2-fluorophenyl)methyl]pyrrolidine
CID 166944800
(2R,6R)-12-pyridin-3-yl-4-(pyridin-3-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 92570708
4-chloro-1-[(2-fluorophenyl)methyl]piperidine
CID 63389364
(2R,6R)-4-[(3S)-3-phenylbutyl]-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 92581864
(5R)-5-benzyl-7-[(2-fluorophenyl)methylsulfonyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 164698443
(3R,4R)-1-[(2-fluorophenyl)methyl]-4-methoxypyrrolidin-3-ol
CID 126793647
1-[4-[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 100837858
1-[(2-fluorophenyl)methyl]piperidin-4-ol
CID 10242192
(3aR,5S,6S,7aS)-2-[(2-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
CID 77091091

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-4-[(2-fluorophenyl)methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The IUPAC name of (2R,6R)-4-[(2-fluorophenyl)methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (CID 92565928) is (2R,6R)-4-[(2-fluorophenyl)methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.
What is the SMILES notation for (2R,6R)-4-[(2-fluorophenyl)methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The canonical SMILES for (2R,6R)-4-[(2-fluorophenyl)methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is Cc1nnc2n1[C@H]1CN(Cc3ccccc3F)C[C@H]1CC2.
What is the InChIKey of (2R,6R)-4-[(2-fluorophenyl)methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The InChIKey is VEEFAYMXOGETNA-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H19FN4/c1-11-18-19-16-7-6-13-9-20(10-15(13)21(11)16)8-12-4-2-3-5-14(12)17/h2-5,13,15H,6-10H2,1H3/t13-,15+/m1/s1.
What are the key properties of (2R,6R)-4-[(2-fluorophenyl)methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
(2R,6R)-4-[(2-fluorophenyl)methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene has a molecular weight of 286.35 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-4-[(2-fluorophenyl)methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is sourced from PubChem (CID 92565928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).