4-methyl-3-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-1,2,4-oxadiazol-5-one

C18H18N6O4 — CID 135376530

IUPAC4-methyl-3-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-1,2,4-oxadiazol-5-one
SMILESCn1ncc2c1[C@@H](c1noc(=O)n1C)N1C[C@@H]2N(OCc2ccccc2)C1=O
InChIInChI=1S/C18H18N6O4/c1-21-16(20-28-18(21)26)15-14-12(8-19-22(14)2)13-9-23(15)17(25)24(13)27-10-11-6-4-3-5-7-11/h3-8,13,15H,9-10H2,1-2H3/t13-,15-/m0/s1
InChIKeyBXAPQGLJWSPVFE-ZFWWWQNUSA-N
MW382.38 g/mol
LogP1.12
Rot. Bonds4

About 4-methyl-3-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-1,2,4-oxadiazol-5-one

4-methyl-3-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-1,2,4-oxadiazol-5-one (PubChem CID 135376530) has the molecular formula C18H18N6O4 and a molecular weight of 382.38 g/mol. Its IUPAC name is 4-methyl-3-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-methyl-3-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-1,2,4-oxadiazol-5-one
PubChem CID135376530
Molecular FormulaC18H18N6O4
Molecular Weight382.38 g/mol
Exact Mass382.14
IUPAC Name4-methyl-3-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-1,2,4-oxadiazol-5-one
SMILESCn1ncc2c1[C@@H](c1noc(=O)n1C)N1C[C@@H]2N(OCc2ccccc2)C1=O
InChIInChI=1S/C18H18N6O4/c1-21-16(20-28-18(21)26)15-14-12(8-19-22(14)2)13-9-23(15)17(25)24(13)27-10-11-6-4-3-5-7-11/h3-8,13,15H,9-10H2,1-2H3/t13-,15-/m0/s1
InChIKeyBXAPQGLJWSPVFE-ZFWWWQNUSA-N
XLogP1.12
TPSA98.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-methyl-3-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-1,2,4-oxadiazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

[(1R,7S)-5-methyl-7-(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 135376528
(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 135376539
(1R,7S)-N,N,5-trimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
CID 135207310
7-[[[iodo(trimethyl)-λ5-phosphanyl]-methylamino]methyl]-5-methyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one
CID 140548547
(1R,7S)-N-amino-N'-hydroxy-N,5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide
CID 135376527
2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxyacetamide
CID 135376681
(1S)-9-oxo-5-phenyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 68929511
(1R,7S)-5-(2,2-dihydroxyethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 135376318
[2-[[3-[(1R,7S)-5-methyl-9-oxo-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-5-oxo-1,2,4-oxadiazol-4-yl]methyl]-1,3-thiazol-4-yl]carbamic acid
CID 146585791
tert-butyl N-[2-[[2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxyacetyl]amino]ethyl]carbamate
CID 146626038
tert-butyl 2-methyl-2-[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino]oxypropanoate;(1R,7S)-N-hydroxy-N',5-dimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide;4,6,6-trimethyl-3-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-1,2,4-oxadiazin-5-one
CID 159683886
[[N-methyl-C-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]carbonimidoyl]amino] (4-nitrophenyl) carbonate
CID 135376356

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-methyl-3-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-1,2,4-oxadiazol-5-one (CID 135376530) is 4-methyl-3-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-methyl-3-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-methyl-3-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-1,2,4-oxadiazol-5-one is Cn1ncc2c1[C@@H](c1noc(=O)n1C)N1C[C@@H]2N(OCc2ccccc2)C1=O.
What is the InChIKey of 4-methyl-3-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-1,2,4-oxadiazol-5-one?
The InChIKey is BXAPQGLJWSPVFE-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H18N6O4/c1-21-16(20-28-18(21)26)15-14-12(8-19-22(14)2)13-9-23(15)17(25)24(13)27-10-11-6-4-3-5-7-11/h3-8,13,15H,9-10H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of 4-methyl-3-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-1,2,4-oxadiazol-5-one?
4-methyl-3-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 382.38 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135376530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).