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

C21H21FN4 — CID 147976377

IUPAC(2S,6R)-4-[(4-fluorophenyl)methyl]-10-phenyl-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESFc1ccc(CN2C[C@H]3CCc4c(-c5ccccc5)nnn4[C@@H]3C2)cc1
InChIInChI=1S/C21H21FN4/c22-18-9-6-15(7-10-18)12-25-13-17-8-11-19-21(16-4-2-1-3-5-16)23-24-26(19)20(17)14-25/h1-7,9-10,17,20H,8,11-14H2/t17-,20-/m1/s1
InChIKeyISIZFWVVLIAYHE-YLJYHZDGSA-N
MW348.42 g/mol
LogP3.70
Rot. Bonds3

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

(2S,6R)-4-[(4-fluorophenyl)methyl]-10-phenyl-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (PubChem CID 147976377) has the molecular formula C21H21FN4 and a molecular weight of 348.42 g/mol. Its IUPAC name is (2S,6R)-4-[(4-fluorophenyl)methyl]-10-phenyl-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.

Molecular Properties

Compound Name(2S,6R)-4-[(4-fluorophenyl)methyl]-10-phenyl-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
PubChem CID147976377
Molecular FormulaC21H21FN4
Molecular Weight348.42 g/mol
Exact Mass348.18
IUPAC Name(2S,6R)-4-[(4-fluorophenyl)methyl]-10-phenyl-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESFc1ccc(CN2C[C@H]3CCc4c(-c5ccccc5)nnn4[C@@H]3C2)cc1
InChIInChI=1S/C21H21FN4/c22-18-9-6-15(7-10-18)12-25-13-17-8-11-19-21(16-4-2-1-3-5-16)23-24-26(19)20(17)14-25/h1-7,9-10,17,20H,8,11-14H2/t17-,20-/m1/s1
InChIKeyISIZFWVVLIAYHE-YLJYHZDGSA-N
XLogP3.70
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,6S)-4-benzyl-10-phenyl-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride
CID 159018813
(2R,6S)-4-benzyl-7-(cyclopropylmethyl)-11-phenyl-1,4,7,12,13-pentazatricyclo[8.3.0.02,6]trideca-10,12-diene
CID 118640385
(2R,6R)-4-benzyl-10-phenyl-1,4,7,11,12-pentazatricyclo[7.3.0.02,6]dodeca-9,11-diene;molecular hydrogen
CID 144988295
(2R,6R)-4-[(4-fluorophenyl)methyl]-10-pyridin-3-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene;hydrochloride
CID 86297180
1-(4-benzyl-10-phenyl-1,4,7,11,12-pentazatricyclo[7.3.0.02,6]dodeca-9,11-dien-7-yl)ethanone
CID 135309461
(4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26347718
1-benzyl-5-(4-fluorophenyl)-4-phenyltriazole
CID 139239898
(4aR,8aS)-6-[(4-fluorophenyl)methyl]-1-(pyridin-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 29208188
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
(3aS,6aS)-5-[(4-fluorophenyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 169122987
5-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 131658032
2-[3-[(3S)-1-benzylpyrrolidin-3-yl]-5-phenyltriazol-4-yl]ethanamine
CID 144988343

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[(4-fluorophenyl)methyl]-10-phenyl-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The IUPAC name of (2S,6R)-4-[(4-fluorophenyl)methyl]-10-phenyl-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (CID 147976377) is (2S,6R)-4-[(4-fluorophenyl)methyl]-10-phenyl-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.
What is the SMILES notation for (2S,6R)-4-[(4-fluorophenyl)methyl]-10-phenyl-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The canonical SMILES for (2S,6R)-4-[(4-fluorophenyl)methyl]-10-phenyl-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is Fc1ccc(CN2C[C@H]3CCc4c(-c5ccccc5)nnn4[C@@H]3C2)cc1.
What is the InChIKey of (2S,6R)-4-[(4-fluorophenyl)methyl]-10-phenyl-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The InChIKey is ISIZFWVVLIAYHE-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H21FN4/c22-18-9-6-15(7-10-18)12-25-13-17-8-11-19-21(16-4-2-1-3-5-16)23-24-26(19)20(17)14-25/h1-7,9-10,17,20H,8,11-14H2/t17-,20-/m1/s1.
What are the key properties of (2S,6R)-4-[(4-fluorophenyl)methyl]-10-phenyl-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
(2S,6R)-4-[(4-fluorophenyl)methyl]-10-phenyl-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene has a molecular weight of 348.42 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-[(4-fluorophenyl)methyl]-10-phenyl-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is sourced from PubChem (CID 147976377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).