(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

C15H19N5O2 — CID 163310004

IUPAC(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
SMILESCc1noc(C)c1Cc1nnc2n1[C@@H](C)C(=O)N1CCC[C@@H]21
InChIInChI=1S/C15H19N5O2/c1-8-11(10(3)22-18-8)7-13-16-17-14-12-5-4-6-19(12)15(21)9(2)20(13)14/h9,12H,4-7H2,1-3H3/t9-,12-/m0/s1
InChIKeyKLVWIOUTIFRZDH-CABZTGNLSA-N
MW301.35 g/mol
LogP1.71
Rot. Bonds2

About (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

(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 (PubChem CID 163310004) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163310004
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Name(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
SMILESCc1noc(C)c1Cc1nnc2n1[C@@H](C)C(=O)N1CCC[C@@H]21
InChIInChI=1S/C15H19N5O2/c1-8-11(10(3)22-18-8)7-13-16-17-14-12-5-4-6-19(12)15(21)9(2)20(13)14/h9,12H,4-7H2,1-3H3/t9-,12-/m0/s1
InChIKeyKLVWIOUTIFRZDH-CABZTGNLSA-N
XLogP1.71
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 115825010
(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
(5R)-5-benzyl-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163309048
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 51938528
3-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 106421935
5-cyclopropyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 154749204
3-methyl-2-(1,2-oxazol-5-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 106422203
3-methyl-2-(3-methylbutan-2-yl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944460
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 56779603
(2R)-2-cyclohexyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 97314346
3-cyclopentyl-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one
CID 126949935
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 78791717

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1noc(C)c1Cc1nnc2n1[C@@H](C)C(=O)N1CCC[C@@H]21.
What is the InChIKey of (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?
The InChIKey is KLVWIOUTIFRZDH-CABZTGNLSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-8-11(10(3)22-18-8)7-13-16-17-14-12-5-4-6-19(12)15(21)9(2)20(13)14/h9,12H,4-7H2,1-3H3/t9-,12-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 301.35 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163310004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).