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

C15H16N4O — CID 163308414

IUPAC(1R,7S)-7-methyl-5-phenyl-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(-c3ccccc3)n21
InChIInChI=1S/C15H16N4O/c1-10-15(20)18-9-5-8-12(18)14-17-16-13(19(10)14)11-6-3-2-4-7-11/h2-4,6-7,10,12H,5,8-9H2,1H3/t10-,12+/m0/s1
InChIKeyDUPFJJVYIUCTBU-CMPLNLGQSA-N
MW268.32 g/mol
LogP2.18
Rot. Bonds1

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

(1R,7S)-7-methyl-5-phenyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one (PubChem CID 163308414) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is (1R,7S)-7-methyl-5-phenyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one.

Molecular Properties

Compound Name(1R,7S)-7-methyl-5-phenyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one
PubChem CID163308414
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name(1R,7S)-7-methyl-5-phenyl-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(-c3ccccc3)n21
InChIInChI=1S/C15H16N4O/c1-10-15(20)18-9-5-8-12(18)14-17-16-13(19(10)14)11-6-3-2-4-7-11/h2-4,6-7,10,12H,5,8-9H2,1H3/t10-,12+/m0/s1
InChIKeyDUPFJJVYIUCTBU-CMPLNLGQSA-N
XLogP2.18
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 163313332
(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
(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
(3S,8aS)-3-methyl-2-[(4-phenylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165428592
(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
4-cyclobutyl-3,5-diphenyl-1,2,4-triazole
CID 10612456
3-phenyl-6-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 95298078
2-(3-bromo-2-methylphenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 107640178
2-(2-chlorophenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944967

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-7-methyl-5-phenyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one?
The IUPAC name of (1R,7S)-7-methyl-5-phenyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one (CID 163308414) is (1R,7S)-7-methyl-5-phenyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one.
What is the SMILES notation for (1R,7S)-7-methyl-5-phenyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one?
The canonical SMILES for (1R,7S)-7-methyl-5-phenyl-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(-c3ccccc3)n21.
What is the InChIKey of (1R,7S)-7-methyl-5-phenyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one?
The InChIKey is DUPFJJVYIUCTBU-CMPLNLGQSA-N. The full InChI is InChI=1S/C15H16N4O/c1-10-15(20)18-9-5-8-12(18)14-17-16-13(19(10)14)11-6-3-2-4-7-11/h2-4,6-7,10,12H,5,8-9H2,1H3/t10-,12+/m0/s1.
What are the key properties of (1R,7S)-7-methyl-5-phenyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one?
(1R,7S)-7-methyl-5-phenyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one has a molecular weight of 268.32 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-7-methyl-5-phenyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one is sourced from PubChem (CID 163308414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).