(1R,7S)-5-(4-fluorophenyl)-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one

C15H15FN4O — CID 163305333

IUPAC(1R,7S)-5-(4-fluorophenyl)-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one
SMILESC[C@H]1C(=O)N2CCC[C@@H]2c2nnc(-c3ccc(F)cc3)n21
InChIInChI=1S/C15H15FN4O/c1-9-15(21)19-8-2-3-12(19)14-18-17-13(20(9)14)10-4-6-11(16)7-5-10/h4-7,9,12H,2-3,8H2,1H3/t9-,12+/m0/s1
InChIKeyOZQBDPVHBPYRJH-JOYOIKCWSA-N
MW286.31 g/mol
LogP2.32
Rot. Bonds1

About (1R,7S)-5-(4-fluorophenyl)-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one

(1R,7S)-5-(4-fluorophenyl)-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one (PubChem CID 163305333) has the molecular formula C15H15FN4O and a molecular weight of 286.31 g/mol. Its IUPAC name is (1R,7S)-5-(4-fluorophenyl)-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one.

Molecular Properties

Compound Name(1R,7S)-5-(4-fluorophenyl)-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one
PubChem CID163305333
Molecular FormulaC15H15FN4O
Molecular Weight286.31 g/mol
Exact Mass286.12
IUPAC Name(1R,7S)-5-(4-fluorophenyl)-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one
SMILESC[C@H]1C(=O)N2CCC[C@@H]2c2nnc(-c3ccc(F)cc3)n21
InChIInChI=1S/C15H15FN4O/c1-9-15(21)19-8-2-3-12(19)14-18-17-13(20(9)14)10-4-6-11(16)7-5-10/h4-7,9,12H,2-3,8H2,1H3/t9-,12+/m0/s1
InChIKeyOZQBDPVHBPYRJH-JOYOIKCWSA-N
XLogP2.32
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,7S)-7-methyl-5-pyridin-4-yl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one
CID 163313332
(1R,7S)-7-methyl-5-phenyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one
CID 163308414
(1S,7S)-7-methyl-5-pyridin-3-yl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one
CID 164692146
(1R,7S)-5-(3-methoxyphenyl)-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one
CID 163311098
(1S,7S)-5-[(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one
CID 163312608
N-methyl-N-[[(1R,7S)-7-methyl-8-oxo-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-5-yl]methyl]methanesulfonamide
CID 163316011
(1S,7S)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one
CID 163310004
(3S,8aR)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165426497
2-(2-chloro-5-fluorophenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 107531654
1-(4-fluorophenyl)-2-(4-methylphenyl)pyrrolidine
CID 159405630
2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole
CID 97009430
3-ethyl-2-(4-fluorophenyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79917326

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-5-(4-fluorophenyl)-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one?
The IUPAC name of (1R,7S)-5-(4-fluorophenyl)-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one (CID 163305333) is (1R,7S)-5-(4-fluorophenyl)-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one.
What is the SMILES notation for (1R,7S)-5-(4-fluorophenyl)-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one?
The canonical SMILES for (1R,7S)-5-(4-fluorophenyl)-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one is C[C@H]1C(=O)N2CCC[C@@H]2c2nnc(-c3ccc(F)cc3)n21.
What is the InChIKey of (1R,7S)-5-(4-fluorophenyl)-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one?
The InChIKey is OZQBDPVHBPYRJH-JOYOIKCWSA-N. The full InChI is InChI=1S/C15H15FN4O/c1-9-15(21)19-8-2-3-12(19)14-18-17-13(20(9)14)10-4-6-11(16)7-5-10/h4-7,9,12H,2-3,8H2,1H3/t9-,12+/m0/s1.
What are the key properties of (1R,7S)-5-(4-fluorophenyl)-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one?
(1R,7S)-5-(4-fluorophenyl)-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one has a molecular weight of 286.31 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-5-(4-fluorophenyl)-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one is sourced from PubChem (CID 163305333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).