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

C16H17FN4O — CID 163312608

IUPAC(1S,7S)-5-[(2-fluorophenyl)methyl]-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(Cc3ccccc3F)n21
InChIInChI=1S/C16H17FN4O/c1-10-16(22)20-8-4-7-13(20)15-19-18-14(21(10)15)9-11-5-2-3-6-12(11)17/h2-3,5-6,10,13H,4,7-9H2,1H3/t10-,13-/m0/s1
InChIKeyDTEPGARPWHRCJX-GWCFXTLKSA-N
MW300.34 g/mol
LogP2.25
Rot. Bonds2

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

(1S,7S)-5-[(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one (PubChem CID 163312608) has the molecular formula C16H17FN4O and a molecular weight of 300.34 g/mol. Its IUPAC name is (1S,7S)-5-[(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one.

Molecular Properties

Compound Name(1S,7S)-5-[(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one
PubChem CID163312608
Molecular FormulaC16H17FN4O
Molecular Weight300.34 g/mol
Exact Mass300.14
IUPAC Name(1S,7S)-5-[(2-fluorophenyl)methyl]-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(Cc3ccccc3F)n21
InChIInChI=1S/C16H17FN4O/c1-10-16(22)20-8-4-7-13(20)15-19-18-14(21(10)15)9-11-5-2-3-6-12(11)17/h2-3,5-6,10,13H,4,7-9H2,1H3/t10-,13-/m0/s1
InChIKeyDTEPGARPWHRCJX-GWCFXTLKSA-N
XLogP2.25
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,7S)-7-methyl-5-phenyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one
CID 163308414
3-[(2-fluorophenyl)methyl]-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 117152945
(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
(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
(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
2-[(2-fluorophenyl)methyl]-6-(1-methylpyrrolidin-2-yl)pyridine
CID 110254376
3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 81496498
3-[(2-fluorophenyl)methyl]-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine
CID 117150301
2-[(2-fluorophenyl)methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79929487
(3S,8aR)-2-[[2-(difluoromethoxy)phenyl]methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165426750
3-methyl-2-(1,2-oxazol-5-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 106422203
4-[[5-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 72911931

Frequently Asked Questions

What is the IUPAC name of (1S,7S)-5-[(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one?
The IUPAC name of (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) is (1S,7S)-5-[(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one.
What is the SMILES notation for (1S,7S)-5-[(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one?
The canonical SMILES for (1S,7S)-5-[(2-fluorophenyl)methyl]-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(Cc3ccccc3F)n21.
What is the InChIKey of (1S,7S)-5-[(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one?
The InChIKey is DTEPGARPWHRCJX-GWCFXTLKSA-N. The full InChI is InChI=1S/C16H17FN4O/c1-10-16(22)20-8-4-7-13(20)15-19-18-14(21(10)15)9-11-5-2-3-6-12(11)17/h2-3,5-6,10,13H,4,7-9H2,1H3/t10-,13-/m0/s1.
What are the key properties of (1S,7S)-5-[(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one?
(1S,7S)-5-[(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one has a molecular weight of 300.34 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-5-[(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one is sourced from PubChem (CID 163312608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).