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

C16H18N4O2 — CID 163311098

IUPAC(1R,7S)-5-(3-methoxyphenyl)-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one
SMILESCOc1cccc(-c2nnc3n2[C@@H](C)C(=O)N2CCC[C@H]32)c1
InChIInChI=1S/C16H18N4O2/c1-10-16(21)19-8-4-7-13(19)15-18-17-14(20(10)15)11-5-3-6-12(9-11)22-2/h3,5-6,9-10,13H,4,7-8H2,1-2H3/t10-,13+/m0/s1
InChIKeySPTDIVZQUYXNTF-GXFFZTMASA-N
MW298.35 g/mol
LogP2.19
Rot. Bonds2

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

(1R,7S)-5-(3-methoxyphenyl)-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one (PubChem CID 163311098) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is (1R,7S)-5-(3-methoxyphenyl)-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-(3-methoxyphenyl)-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one
PubChem CID163311098
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name(1R,7S)-5-(3-methoxyphenyl)-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one
SMILESCOc1cccc(-c2nnc3n2[C@@H](C)C(=O)N2CCC[C@H]32)c1
InChIInChI=1S/C16H18N4O2/c1-10-16(21)19-8-4-7-13(19)15-18-17-14(20(10)15)11-5-3-6-12(9-11)22-2/h3,5-6,9-10,13H,4,7-8H2,1-2H3/t10-,13+/m0/s1
InChIKeySPTDIVZQUYXNTF-GXFFZTMASA-N
XLogP2.19
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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)-5-(4-fluorophenyl)-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one
CID 163305333
3-(3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
CID 117152061
(5S)-7-(2-methoxyethyl)-3-(3-methoxyphenyl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 164690969
3-cyclopropyl-6-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133333569
3,11-bis(3-methoxyphenyl)-7-methyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene
CID 5279604
(3S,9R)-11-[(3-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 126461245
[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 92731587
3-(3-methoxyphenyl)-5-[(2R)-2-(6-methyl-2-pyridinyl)pyrrolidin-1-yl]-1,2,4-oxadiazole
CID 99695591
bis[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 174863821
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

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-5-(3-methoxyphenyl)-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-(3-methoxyphenyl)-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one (CID 163311098) is (1R,7S)-5-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one is COc1cccc(-c2nnc3n2[C@@H](C)C(=O)N2CCC[C@H]32)c1.
What is the InChIKey of (1R,7S)-5-(3-methoxyphenyl)-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one?
The InChIKey is SPTDIVZQUYXNTF-GXFFZTMASA-N. The full InChI is InChI=1S/C16H18N4O2/c1-10-16(21)19-8-4-7-13(19)15-18-17-14(20(10)15)11-5-3-6-12(9-11)22-2/h3,5-6,9-10,13H,4,7-8H2,1-2H3/t10-,13+/m0/s1.
What are the key properties of (1R,7S)-5-(3-methoxyphenyl)-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one?
(1R,7S)-5-(3-methoxyphenyl)-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one has a molecular weight of 298.35 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-5-(3-methoxyphenyl)-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one is sourced from PubChem (CID 163311098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).